3-[(4-chlorophenyl)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: 449946
• 分子式: C24H28ClN5O3
• 平均质量: 469.96382
• 单一同位素质量: 469.18806746
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(Cl)cc1)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClN5O3/c1-33-21-15-22(31)30-14-13-28(16-18-3-5-19(25)6-4-18)11-7-20(30)23(21)24(32)27-8-2-10-29-12-9-26-17-29/h3-6,9,12,15,17H,2,7-8,10-11,13-14,16H2,1H3,(H,27,32)
• InChIKey: ZXWMUQFHNUHVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-chlorophenyl)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-[(4-chlorophenyl)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-(4-chlorobenzyl)-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: 15.157557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96891546
• LogD (pH = 7.4): 0.69383276
• Log P: 0.8538876
• 摩尔折射率: 130.5129 cm^3
• 极化性: 48.940456 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: 2.28
• LOG S: -4.63
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7