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

• ChemBase编号: 774378
• 分子式: C23H29N3O6S
• 平均质量: 475.55786
• 单一同位素质量: 475.17770666
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(ccs1)C)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C23H29N3O6S/c1-16-4-14-33-21(16)22(28)25-5-3-17-20(23(29)30-2)18(15-19(27)26(17)7-6-25)32-13-10-24-8-11-31-12-9-24/h4,14-15H,3,5-13H2,1-2H3
• InChIKey: MIMIYDARADHRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methylthiophene-2-carbonyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-methylthiophene-2-carbonyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3-methyl-2-thienyl)carbonyl]-9-[2-(4-morpholinyl)ethoxy]-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): -0.34399495
• LogD (pH = 7.4): 0.75828964
• Log P: 0.82849276
• 摩尔折射率: 126.3062 cm^3
• 极化性: 47.22612 Å^3
• 极化表面积: 88.62 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: 1.39
• LOG S: -1.89
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6