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

• ChemBase编号: 603416
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)Cc1occc1)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccco1)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C27H28N2O5/c1-17-12-21(28-26-23(31-3)8-7-22(30-2)25(17)26)18-13-19-15-29(16-20-6-5-10-33-20)9-11-34-27(19)24(14-18)32-4/h5-8,10,12-14H,9,11,15-16H2,1-4H3
• InChIKey: BBGFYNWZVPOQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(furan-2-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(furan-2-ylmethyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-4-(2-furylmethyl)-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): 3.186587
• LogD (pH = 7.4): 4.482358
• Log P: 4.601304
• 摩尔折射率: 129.2147 cm^3
• 极化性: 52.518936 Å^3
• 极化表面积: 66.19 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: 5.74
• LOG S: -4.49
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 3