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

• ChemBase编号: 480176
• 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)Cc1cscc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccsc1)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H28N2O4S/c1-17-9-22(28-23-13-25(31-3)24(30-2)12-21(17)23)19-10-20-15-29(14-18-5-8-34-16-18)6-7-33-27(20)26(11-19)32-4/h5,8-13,16H,6-7,14-15H2,1-4H3
• InChIKey: MMUQKFNCRAAXHU-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-3-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-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(6,7-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• Log P: 5.86
• LOG S: -5.11
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 133.9296 cm^3
• 极化性: 54.29641 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5405738
• LogD (pH = 7.4): 5.119077
• Log P: 5.3214993