9-methoxy-7-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 500333
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: c1(c2n(c(=O)cc1OC)CCNCC2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCC1CCOc3c(C1)cccc3)CCNCC2
• InChI: InChI=1S/C22H27N3O4/c1-28-19-13-20(26)25-10-9-23-8-6-17(25)21(19)22(27)24-14-15-7-11-29-18-5-3-2-4-16(18)12-15/h2-5,13,15,23H,6-12,14H2,1H3,(H,24,27)
• InChIKey: ASXBEJQBXMJCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.266798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.94746
• LogD (pH = 7.4): -0.22674303
• Log P: 0.3669069
• Molar Refractivity: 112.1667 cm^3
• Polarizability: 42.44551 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -4.1
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4