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

• ChemBase编号: 557016
• 分子式: C27H26N2O6
• 平均质量: 474.50514
• 单一同位素质量: 474.17908656
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccco1)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H26N2O6/c1-16-10-20(28-21-14-24(32-3)23(31-2)13-19(16)21)17-11-18-15-29(27(30)22-6-5-8-34-22)7-9-35-26(18)25(12-17)33-4/h5-6,8,10-14H,7,9,15H2,1-4H3
• InChIKey: HIYFICKJODAAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-4-(furan-2-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-4-(furan-2-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(6,7-dimethoxy-4-methyl-2-quinolinyl)-4-(2-furoyl)-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): 3.8100817
• LogD (pH = 7.4): 3.9556744
• Log P: 3.9578998
• 摩尔折射率: 129.5438 cm^3
• 极化性: 51.963 Å^3
• 极化表面积: 83.26 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: 4.84
• LOG S: -4.56
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 2