N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 338144
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CCc1scnc1C)C
• InChI: InChI=1S/C16H21N3O2S/c1-10-7-11(2)19-16(21-4)13(10)8-17-15(20)6-5-14-12(3)18-9-22-14/h7,9H,5-6,8H2,1-4H3,(H,17,20)
• InChIKey: ZIQVDZDUEQWCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.982754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9564122
• LogD (pH = 7.4): 1.9829284
• Log P: 1.9832771
• 摩尔折射率: 87.2886 cm^3
• 极化性: 33.20123 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6