7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 359118
• 分子式: C27H26N2O5S
• 平均质量: 490.57074
• 单一同位素质量: 490.15624294
• SMILES: N1(C(=O)c2sccc2)Cc2c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccs1)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H26N2O5S/c1-16-10-20(28-21-14-23(32-3)22(31-2)13-19(16)21)17-11-18-15-29(27(30)25-6-5-9-35-25)7-8-34-26(18)24(12-17)33-4/h5-6,9-14H,7-8,15H2,1-4H3
• InChIKey: BENVSBNBMSITQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(6,7-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-(2-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6627164
• LogD (pH = 7.4): 4.808309
• Log P: 4.8105345
• 摩尔折射率: 134.0428 cm^3
• 极化性: 53.759304 Å^3
• 极化表面积: 70.12 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: 5.44
• LOG S: -4.75
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 2