N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-methylpyridine-3-carboxamide

• ChemBase编号: 833509
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)OCC)c1cc(cnc1)C
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)c1cncc(c1)C)C1CC1
• InChI: InChI=1S/C19H22N2O2/c1-3-23-18-8-4-15(5-9-18)13-21(17-6-7-17)19(22)16-10-14(2)11-20-12-16/h4-5,8-12,17H,3,6-7,13H2,1-2H3
• InChIKey: VVQSUPVDJNWWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-methylpyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-methylpyridine-3-carboxamide
• 别名: N-cyclopropyl-N-(4-ethoxybenzyl)-5-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9414008
• LogD (pH = 7.4): 2.9559717
• Log P: 2.9561615
• 摩尔折射率: 90.8497 cm^3
• 极化性: 34.614395 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.02
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6