N-[2-(pyridin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 344880
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCc1ncccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1ccccn1
• InChI: InChI=1S/C18H20N2O2/c21-18(20-11-8-16-6-3-4-10-19-16)15-9-12-22-17-7-2-1-5-14(17)13-15/h1-7,10,15H,8-9,11-13H2,(H,20,21)
• InChIKey: VHIQSSHAOHGVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(pyridin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(2-pyridin-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.380314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1653664
• LogD (pH = 7.4): 2.2087789
• Log P: 2.2093637
• 摩尔折射率: 84.6245 cm^3
• 极化性: 33.06762 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.77
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4