N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-(quinolin-8-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 706433
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3ncccc3ccc1)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C27H30N6O3/c1-36-23-17-24(34)33-16-15-31(18-21-6-2-5-20-7-3-9-29-26(20)21)13-8-22(33)25(23)27(35)30-10-4-12-32-14-11-28-19-32/h2-3,5-7,9,11,14,17,19H,4,8,10,12-13,15-16,18H2,1H3,(H,30,35)
• InChIKey: BCWCWKQVRKOVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-(quinolin-8-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-(quinolin-8-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-(8-quinolinylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.236652
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3618886
• LogD (pH = 7.4): -0.17676297
• Log P: 0.4074976
• 摩尔折射率: 139.6294 cm^3
• 极化性: 53.66598 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.59
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7