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

• ChemBase编号: 540746
• 分子式: C14H19N3OS2
• 平均质量: 309.45016
• 单一同位素质量: 309.09695424
• SMILES: n1c(c(sc1)CCC(=O)N(CCc1c(ncs1)C)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1scnc1C
• InChI: InChI=1S/C14H19N3OS2/c1-10-12(19-8-15-10)4-5-14(18)17(3)7-6-13-11(2)16-9-20-13/h8-9H,4-7H2,1-3H3
• InChIKey: VQTIOCXJCSUEHO-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-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• 别名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5536501
• LogD (pH = 7.4): 1.554303
• Log P: 1.5543114
• 摩尔折射率: 82.3822 cm^3
• 极化性: 31.290432 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: 1.03
• LOG S: -2.34
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6