methyl 3-(dimethyl-1,3-thiazole-5-carbonyl)-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 675832
• 分子式: C20H25N3O5S
• 平均质量: 419.4946
• 单一同位素质量: 419.15149192
• SMILES: c1(C(=O)N2CCc3c(c(cc(=O)n3CC2)OC(C)C)C(=O)OC)c(nc(s1)C)C
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C20H25N3O5S/c1-11(2)28-15-10-16(24)23-9-8-22(7-6-14(23)17(15)20(26)27-5)19(25)18-12(3)21-13(4)29-18/h10-11H,6-9H2,1-5H3
• InChIKey: IEODRNUQLWLZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(dimethyl-1,3-thiazole-5-carbonyl)-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(dimethyl-1,3-thiazole-5-carbonyl)-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-9-isopropoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4210066
• LogD (pH = 7.4): 0.42109486
• Log P: 0.42109597
• 摩尔折射率: 110.4736 cm^3
• 极化性: 41.107964 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.21
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3