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

• ChemBase编号: 711114
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)N(CCc1ccncc1)C
• Canonical SMILES: CN(C(=O)C1CCOc2c(C1)cccc2)CCc1ccncc1
• InChI: InChI=1S/C19H22N2O2/c1-21(12-8-15-6-10-20-11-7-15)19(22)17-9-13-23-18-5-3-2-4-16(18)14-17/h2-7,10-11,17H,8-9,12-14H2,1H3
• InChIKey: IZPUBJOVKNMSMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2869236
• LogD (pH = 7.4): 2.4014802
• Log P: 2.4032164
• 摩尔折射率: 90.099 cm^3
• 极化性: 34.90996 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.33
• LOG S: -2.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4