N,N-dimethyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 664698
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(C(=O)N(C)C)c(nccc1)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cccnc1CC1CCOc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C19H22N2O2/c1-21(2)19(22)16-7-5-10-20-17(16)13-14-9-11-23-18-8-4-3-6-15(18)12-14/h3-8,10,14H,9,11-13H2,1-2H3
• InChIKey: GFMQUBHCTGVGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5387096
• LogD (pH = 7.4): 2.5638967
• Log P: 2.564228
• 摩尔折射率: 90.5685 cm^3
• 极化性: 34.541515 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: 2.31
• LOG S: -3.44
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3