N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-(naphthalen-1-ylmethyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 450104
• Molecular Formular: C28H31N5O3
• Molecular Mass: 485.57744
• Monoisotopic Mass: 485.24268988
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(ccc1)cccc3)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H31N5O3/c1-36-25-18-26(34)33-17-16-31(19-22-8-4-7-21-6-2-3-9-23(21)22)14-10-24(33)27(25)28(35)30-11-5-13-32-15-12-29-20-32/h2-4,6-9,12,15,18,20H,5,10-11,13-14,16-17,19H2,1H3,(H,30,35)
• InChIKey: SOSDDTMBYRYLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-(naphthalen-1-ylmethyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-9-methoxy-3-(naphthalen-1-ylmethyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-(1-naphthylmethyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8702047
• LogD (pH = 7.4): 0.36678612
• Log P: 1.2393197
• Molar Refractivity: 142.1583 cm^3
• Polarizability: 54.559677 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -4.99
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 7