7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(furan-3-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 707302
• 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)Cc1cocc1)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)c(C)cc(n2)c1cc(OC)c2c(c1)CN(CCO2)Cc1ccoc1
• InChI: InChI=1S/C27H28N2O5/c1-17-9-23(28-26-22(17)12-21(30-2)13-24(26)31-3)19-10-20-15-29(14-18-5-7-33-16-18)6-8-34-27(20)25(11-19)32-4/h5,7,9-13,16H,6,8,14-15H2,1-4H3
• InChIKey: WNDIVBDNULECCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(furan-3-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(furan-3-ylmethyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-4-(3-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): 3.3131354
• LogD (pH = 7.4): 4.573161
• Log P: 4.681303
• 摩尔折射率: 129.3372 cm^3
• 极化性: 52.513702 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: -4.24
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 3