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

• ChemBase编号: 740818
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC)ccc1)c1c(ccnc1)C
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)c1cnccc1C)C1CC1
• InChI: InChI=1S/C19H22N2O2/c1-3-23-17-6-4-5-15(11-17)13-21(16-7-8-16)19(22)18-12-20-10-9-14(18)2/h4-6,9-12,16H,3,7-8,13H2,1-2H3
• InChIKey: GHKIGHFUCVXPHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 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

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9099767
• LogD (pH = 7.4): 2.9555407
• Log P: 2.9561615
• 摩尔折射率: 90.8497 cm^3
• 极化性: 34.613426 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6