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

• ChemBase编号: 833083
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C1CCN(CC1)C)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCN(CC1)C)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C28H35N3O4/c1-18-14-22(29-27-24(33-4)7-6-23(32-3)26(18)27)19-15-20-17-31(21-8-10-30(2)11-9-21)12-13-35-28(20)25(16-19)34-5/h6-7,14-16,21H,8-13,17H2,1-5H3
• InChIKey: PRTAATRVGFSTNS-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-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(1-methylpiperidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-(1-methyl-4-piperidinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.3802278
• LogD (pH = 7.4): 2.0603967
• Log P: 3.8433905
• 摩尔折射率: 137.6623 cm^3
• 极化性: 56.094917 Å^3
• 极化表面积: 56.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.5
• 极化表面积: 56.29 Å^2
• 可自由旋转的化学键: 2