N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-methylpyridine-2-carboxamide

• ChemBase编号: 659492
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)C1CC1)c1ncccc1C
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H22N2O2/c1-3-23-17-9-5-4-8-15(17)13-21(16-10-11-16)19(22)18-14(2)7-6-12-20-18/h4-9,12,16H,3,10-11,13H2,1-2H3
• InChIKey: ABBWVKIMNHEIQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-methylpyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-methylpyridine-2-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-3-methylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3419619
• LogD (pH = 7.4): 3.3420112
• Log P: 3.342012
• 摩尔折射率: 90.4777 cm^3
• 极化性: 34.620396 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