9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 473571
• 分子式: C26H26N2O3S
• 平均质量: 446.56124
• 单一同位素质量: 446.1664137
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)Cc1sccc1)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccs1)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C26H26N2O3S/c1-17-12-22(27-25-21(17)7-4-8-23(25)29-2)18-13-19-15-28(16-20-6-5-11-32-20)9-10-31-26(19)24(14-18)30-3/h4-8,11-14H,9-10,15-16H2,1-3H3
• InChIKey: HIRJFDPRTAXGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-4-(2-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7292466
• LogD (pH = 7.4): 5.317396
• Log P: 5.61161
• 摩尔折射率: 127.2505 cm^3
• 极化性: 51.810753 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.93
• LOG S: -5.24
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3