methyl 3-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 434351
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(N(CCC2)C)cc1)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C27H31N3O4S/c1-28-10-3-5-20-15-19(7-8-22(20)28)17-29-11-9-23-26(27(32)33-2)24(16-25(31)30(23)13-12-29)34-18-21-6-4-14-35-21/h4,6-8,14-16H,3,5,9-13,17-18H2,1-2H3
• InChIKey: QPWIIQFZMCBVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-7-oxo-9-(2-thienylmethoxy)-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): 1.1235
• LogD (pH = 7.4): 2.887424
• Log P: 3.4753058
• 摩尔折射率: 140.7941 cm^3
• 极化性: 52.472275 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.92
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6