N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 540966
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1cnc(cc1)C)N(CCOc1ccc(cc1)OC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)C)CCOc1ccc(cc1)OC
• InChI: InChI=1S/C18H22N2O3/c1-4-20(18(21)15-6-5-14(2)19-13-15)11-12-23-17-9-7-16(22-3)8-10-17/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: AEIKLIATDTWLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyridine-3-carboxamide
• 别名: N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-6-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9994471
• LogD (pH = 7.4): 2.0277483
• Log P: 2.0281222
• 摩尔折射率: 89.1284 cm^3
• 极化性: 34.182568 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.95
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7