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

• ChemBase ID: 357258
• Molecular Formular: C22H32N4O3S
• Molecular Mass: 432.57948
• Monoisotopic Mass: 432.2195119
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CC(CC)CC)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)N(Cc1cscn1)C)OC)CC
• InChI: InChI=1S/C22H32N4O3S/c1-5-16(6-2)12-25-8-7-18-21(19(29-4)11-20(27)26(18)10-9-25)22(28)24(3)13-17-14-30-15-23-17/h11,14-16H,5-10,12-13H2,1-4H3
• InChIKey: UKFRBVMVWLLNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2641133
• LogD (pH = 7.4): 0.5101489
• Log P: 1.3803376
• Molar Refractivity: 121.4313 cm^3
• Polarizability: 45.808483 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -2.19
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5