methyl 3-(2-chloropyridine-4-carbonyl)-9-[3-(dimethylamino)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 362105
• 分子式: C22H27ClN4O5
• 平均质量: 462.92658
• 单一同位素质量: 462.16699766
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(ncc1)Cl)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C22H27ClN4O5/c1-25(2)8-4-12-32-17-14-19(28)27-11-10-26(9-6-16(27)20(17)22(30)31-3)21(29)15-5-7-24-18(23)13-15/h5,7,13-14H,4,6,8-12H2,1-3H3
• InChIKey: DPZDOKPFVLLSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloropyridine-4-carbonyl)-9-[3-(dimethylamino)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-chloropyridine-4-carbonyl)-9-[3-(dimethylamino)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-chloroisonicotinoyl)-9-[3-(dimethylamino)propoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0837479
• LogD (pH = 7.4): -1.7579757
• Log P: 0.2871996
• 摩尔折射率: 123.8752 cm^3
• 极化性: 46.01096 Å^3
• 极化表面积: 92.28 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: 0
• Log P: 1.1
• LOG S: -2.74
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6