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

• ChemBase编号: 392208
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)C1CC(OCC1)(C)C)C3)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCOC(C1)(C)C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C29H34N2O5/c1-18-13-23(30-26-22(18)7-6-8-24(26)33-4)20-14-21-17-31(10-12-35-27(21)25(15-20)34-5)28(32)19-9-11-36-29(2,3)16-19/h6-8,13-15,19H,9-12,16-17H2,1-5H3
• InChIKey: COGKZQDNXWMCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-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): 4.318362
• LogD (pH = 7.4): 4.3192954
• Log P: 4.3193073
• 摩尔折射率: 137.8269 cm^3
• 极化性: 56.07548 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.67
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 2