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

• ChemBase编号: 321885
• 分子式: C27H28N2O4S
• 平均质量: 476.58722
• 单一同位素质量: 476.17697839
• SMILES: c12c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c1)OC)OCCN(C2)Cc1sccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccs1)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H28N2O4S/c1-17-10-22(28-23-14-25(31-3)24(30-2)13-21(17)23)18-11-19-15-29(16-20-6-5-9-34-20)7-8-33-27(19)26(12-18)32-4/h5-6,9-14H,7-8,15-16H2,1-4H3
• InChIKey: QHMJUXULADMGAU-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-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(6,7-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-(2-thienylmethyl)-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): 3.451723
• LogD (pH = 7.4): 5.151896
• Log P: 5.453939
• 摩尔折射率: 133.7137 cm^3
• 极化性: 54.299118 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.86
• LOG S: -5.13
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3