4-cyclohexanecarbonyl-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 835058
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)C2CCCCC2)Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCCC1)c1cccc(n1)OC
• InChI: InChI=1S/C23H28N2O4/c1-27-20-14-17(19-9-6-10-21(24-19)28-2)13-18-15-25(11-12-29-22(18)20)23(26)16-7-4-3-5-8-16/h6,9-10,13-14,16H,3-5,7-8,11-12,15H2,1-2H3
• InChIKey: YIJFUXMJOAGWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexanecarbonyl-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclohexanecarbonyl-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclohexylcarbonyl)-9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.020057
• LogD (pH = 7.4): 4.020357
• Log P: 4.0203614
• 摩尔折射率: 110.4155 cm^3
• 极化性: 44.25523 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.37
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 2