N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-ethoxy-N-methylpyridine-3-carboxamide

• ChemBase编号: 516164
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c(nccc1)OCC)C)C
• Canonical SMILES: CCOc1ncccc1C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H21N3O2S/c1-6-21-15-13(8-7-9-17-15)16(20)19(5)10(2)14-11(3)22-12(4)18-14/h7-10H,6H2,1-5H3
• InChIKey: SJMMJCFKAIEGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-ethoxy-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-ethoxy-N-methylpyridine-3-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-ethoxy-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6462455
• LogD (pH = 7.4): 2.6495454
• Log P: 2.6495876
• 摩尔折射率: 87.5879 cm^3
• 极化性: 33.06831 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.42
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5