9-methoxy-4-[(8-methoxyquinolin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 776696
• 分子式: C26H26N2O3S
• 平均质量: 446.56124
• 单一同位素质量: 446.1664137
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc2c(n1)c(OC)ccc2)c1ccc(s1)C
• InChI: InChI=1S/C26H26N2O3S/c1-17-7-10-24(32-17)19-13-20-15-28(11-12-31-26(20)23(14-19)30-3)16-21-9-8-18-5-4-6-22(29-2)25(18)27-21/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: FVRJNOGWNNOQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(8-methoxyquinolin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(8-methoxyquinolin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[(8-methoxy-2-quinolinyl)methyl]-7-(5-methyl-2-thienyl)-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): 4.487496
• LogD (pH = 7.4): 5.274542
• Log P: 5.303938
• 摩尔折射率: 127.1154 cm^3
• 极化性: 51.812542 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: 5.88
• LOG S: -5.41
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3