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

• ChemBase编号: 552272
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c12c(c(cc(c2)c2nc(OC)ccc2)OC)OCCN(C1)C1CCCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCCC1)c1cccc(n1)OC
• InChI: InChI=1S/C22H28N2O3/c1-25-20-14-16(19-9-6-10-21(23-19)26-2)13-17-15-24(11-12-27-22(17)20)18-7-4-3-5-8-18/h6,9-10,13-14,18H,3-5,7-8,11-12,15H2,1-2H3
• InChIKey: FWNWIXFVCQEXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclohexyl-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-cyclohexyl-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): 1.5804302
• LogD (pH = 7.4): 3.326742
• Log P: 4.479235
• 摩尔折射率: 105.9563 cm^3
• 极化性: 42.75059 Å^3
• 极化表面积: 43.82 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: 5.07
• LOG S: -4.05
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 2