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

• ChemBase编号: 332665
• 分子式: C28H30N4O5
• 平均质量: 502.5616
• 单一同位素质量: 502.22162008
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cc(nn1C)C)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C28H30N4O5/c1-16-9-21(29-22-14-25(35-5)24(34-4)13-20(16)22)18-11-19-15-32(7-8-37-27(19)26(12-18)36-6)28(33)23-10-17(2)30-31(23)3/h9-14H,7-8,15H2,1-6H3
• InChIKey: ICOWQIZMXCSMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-4-(2,5-dimethylpyrazole-3-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(6,7-dimethoxy-4-methyl-2-quinolinyl)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-9-methoxy-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): 3.2289474
• LogD (pH = 7.4): 3.3746576
• Log P: 3.3768845
• 摩尔折射率: 150.5253 cm^3
• 极化性: 55.43097 Å^3
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.5
• LOG S: -6.04
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 2