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

• ChemBase编号: 533426
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: N(C(=O)CCc1c(ncs1)C)(Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN(C(=O)CCc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C21H23N3OS/c1-16-7-6-10-19(23-16)14-24(13-18-8-4-3-5-9-18)21(25)12-11-20-17(2)22-15-26-20/h3-10,15H,11-14H2,1-2H3
• InChIKey: HKZKSJJRQZRISA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.977322
• LogD (pH = 7.4): 3.0615022
• Log P: 3.0626905
• 摩尔折射率: 104.4578 cm^3
• 极化性: 40.32334 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.81
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7