7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methyl-1H-pyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 830342
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)Cc1n(ccc1)C)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccn1C)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C28H31N3O4/c1-18-13-22(29-27-24(33-4)9-8-23(32-3)26(18)27)19-14-20-16-31(17-21-7-6-10-30(21)2)11-12-35-28(20)25(15-19)34-5/h6-10,13-15H,11-12,16-17H2,1-5H3
• InChIKey: HOLZHNMOHDZKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methyl-1H-pyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-[(1-methyl-1H-pyrrol-2-yl)methyl]-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): 3.2142923
• LogD (pH = 7.4): 4.607312
• Log P: 4.764619
• 摩尔折射率: 136.3568 cm^3
• 极化性: 55.146053 Å^3
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.64
• LOG S: -5.24
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 3