methyl 3-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 760986
• 分子式: C23H30N4O5S
• 平均质量: 474.5731
• 单一同位素质量: 474.19369108
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nc(sc1)C)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C23H30N4O5S/c1-16-24-17(15-33-16)22(29)26-9-6-18-21(23(30)31-2)19(14-20(28)27(18)11-10-26)32-13-12-25-7-4-3-5-8-25/h14-15H,3-13H2,1-2H3
• InChIKey: NGPWJSAEQUXJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-7-oxo-9-[2-(1-piperidinyl)ethoxy]-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): -2.4698477
• LogD (pH = 7.4): -0.80684227
• Log P: 0.6387644
• 摩尔折射率: 126.7197 cm^3
• 极化性: 47.48599 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.82
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6