N,N-dimethyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 411685
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(c1cnc(CC2Cc3c(OCC2)cccc3)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H22N2O2/c1-21(2)19(22)16-7-8-17(20-13-16)12-14-9-10-23-18-6-4-3-5-15(18)11-14/h3-8,13-14H,9-12H2,1-2H3
• InChIKey: IEGFHYFBQIYOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-(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): 2.5479758
• LogD (pH = 7.4): 2.5640194
• Log P: 2.564228
• 摩尔折射率: 90.5685 cm^3
• 极化性: 34.54072 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