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

• ChemBase编号: 478406
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CN(C(=O)C1CCOc2c(C1)cccc2)Cc1ccncc1C
• InChI: InChI=1S/C19H22N2O2/c1-14-12-20-9-7-17(14)13-21(2)19(22)16-8-10-23-18-6-4-3-5-15(18)11-16/h3-7,9,12,16H,8,10-11,13H2,1-2H3
• InChIKey: GBAXXSKGWMTRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-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): 2.3523767
• LogD (pH = 7.4): 2.6226199
• Log P: 2.6279764
• 摩尔折射率: 90.3852 cm^3
• 极化性: 34.830738 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.37
• LOG S: -2.19
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3