[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-4-yl]methanol

• ChemBase编号: 478677
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: c12c(OCCC(C1)Cc1nccc(c1)CO)cccc2
• Canonical SMILES: OCc1ccnc(c1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H19NO2/c19-12-14-5-7-18-16(11-14)10-13-6-8-20-17-4-2-1-3-15(17)9-13/h1-5,7,11,13,19H,6,8-10,12H2
• InChIKey: DCZFJRFLNMKQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-4-yl]methanol
• IUPAC传统名: [2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-4-yl]methanol
• 别名: [2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.841756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2399726
• LogD (pH = 7.4): 2.4943175
• Log P: 2.4988859
• 摩尔折射率: 78.5126 cm^3
• 极化性: 30.483034 Å^3
• 极化表面积: 42.35 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.07
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 3