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

• ChemBase编号: 630423
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C(C)C)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(C)C)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C25H30N2O4/c1-15(2)27-9-10-31-25-18(14-27)12-17(13-22(25)30-6)19-11-16(3)23-20(28-4)7-8-21(29-5)24(23)26-19/h7-8,11-13,15H,9-10,14H2,1-6H3
• InChIKey: JJUQUZDJUWBCCH-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-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-isopropyl-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-isopropyl-9-methoxy-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): 2.2989347
• LogD (pH = 7.4): 4.0349374
• Log P: 4.5899673
• 摩尔折射率: 121.3786 cm^3
• 极化性: 49.77355 Å^3
• 极化表面积: 53.05 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: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.11
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 5