N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 761349
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1c(scc1CN(C(=O)CN(Cc1cnccc1)C)C)c1ccccc1
• Canonical SMILES: CN(CC(=O)N(Cc1csc(n1)c1ccccc1)C)Cc1cccnc1
• InChI: InChI=1S/C20H22N4OS/c1-23(12-16-7-6-10-21-11-16)14-19(25)24(2)13-18-15-26-20(22-18)17-8-4-3-5-9-17/h3-11,15H,12-14H2,1-2H3
• InChIKey: PGMGLRUCEIHITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N~1~,N~2~-dimethyl-N~1~-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0473372
• LogD (pH = 7.4): 2.2198784
• Log P: 2.304871
• 摩尔折射率: 114.5444 cm^3
• 极化性: 40.854206 Å^3
• 极化表面积: 49.33 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: 2.83
• LOG S: -2.99
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7