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

• ChemBase编号: 484059
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(F)ccc1)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1cccc(c1)F
• InChI: InChI=1S/C24H28FN5O3/c1-33-21-15-22(31)30-13-12-28(16-18-4-2-5-19(25)14-18)10-6-20(30)23(21)24(32)27-7-3-9-29-11-8-26-17-29/h2,4-5,8,11,14-15,17H,3,6-7,9-10,12-13,16H2,1H3,(H,27,32)
• InChIKey: UWKSQPWSXKPNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3-fluorophenyl)methyl]-N-[3-(imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3-fluorobenzyl)-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-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: 14.850683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5715827
• LogD (pH = 7.4): 0.2000495
• Log P: 0.3925449
• 摩尔折射率: 125.9245 cm^3
• 极化性: 46.74459 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.06
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7