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

• ChemBase编号: 834057
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: n1c(scc1CN(C(=O)CCc1c(ncs1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1scnc1C
• InChI: InChI=1S/C18H19N3OS2/c1-13-16(24-12-19-13)8-9-17(22)21(2)10-15-11-23-18(20-15)14-6-4-3-5-7-14/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: GGDIIZRTBOTVSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1076415
• LogD (pH = 7.4): 3.108077
• Log P: 3.1080828
• 摩尔折射率: 107.7206 cm^3
• 极化性: 37.919773 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.33
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6