4-cyclohexanecarbonyl-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 618732
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: N1(C(=O)C2CCCCC2)Cc2c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCCC1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H28N2O3/c1-30-24-15-20(21-13-19-9-5-6-10-23(19)27-16-21)14-22-17-28(11-12-31-25(22)24)26(29)18-7-3-2-4-8-18/h5-6,9-10,13-16,18H,2-4,7-8,11-12,17H2,1H3
• InChIKey: XFAAHFGFLYHWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexanecarbonyl-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclohexanecarbonyl-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclohexylcarbonyl)-9-methoxy-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.558757
• LogD (pH = 7.4): 4.5728683
• Log P: 4.5730515
• 摩尔折射率: 120.089 cm^3
• 极化性: 49.300888 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.28
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2