N-[(3-fluorophenyl)methyl]-9-methoxy-3-(1-methylazepane-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 856350
• 分子式: C26H33FN4O4
• 平均质量: 484.5630232
• 单一同位素质量: 484.24858378
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1N(C)CCCCC1)CC2)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C26H33FN4O4/c1-29-11-5-3-4-9-21(29)26(34)30-12-10-20-24(22(35-2)16-23(32)31(20)14-13-30)25(33)28-17-18-7-6-8-19(27)15-18/h6-8,15-16,21H,3-5,9-14,17H2,1-2H3,(H,28,33)
• InChIKey: QGHWRKMXVBVIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-9-methoxy-3-(1-methylazepane-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-9-methoxy-3-(1-methylazepane-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(3-fluorobenzyl)-9-methoxy-3-[(1-methyl-2-azepanyl)carbonyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.351369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7146637
• LogD (pH = 7.4): 0.053257644
• Log P: 1.0509422
• 摩尔折射率: 133.3071 cm^3
• 极化性: 50.034103 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.72
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4