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

• ChemBase编号: 661309
• 分子式: C25H25ClN4O5
• 平均质量: 496.9428
• 单一同位素质量: 496.1513476
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(ncc1)Cl)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C25H25ClN4O5/c1-34-18-5-3-16(4-6-18)15-28-24(32)23-19-8-10-29(25(33)17-7-9-27-21(26)13-17)11-12-30(19)22(31)14-20(23)35-2/h3-7,9,13-14H,8,10-12,15H2,1-2H3,(H,28,32)
• InChIKey: XGSPOXITXFYTSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloropyridine-4-carbonyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2-chloropyridine-4-carbonyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2-chloroisonicotinoyl)-9-methoxy-N-(4-methoxybenzyl)-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: 14.361677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81290203
• LogD (pH = 7.4): 0.81290317
• Log P: 0.8129032
• 摩尔折射率: 134.0163 cm^3
• 极化性: 49.65002 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.32
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4