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

• ChemBase编号: 819978
• 分子式: C15H21N3OS2
• 平均质量: 323.47674
• 单一同位素质量: 323.11260431
• SMILES: n1c(scc1CN(C(=O)CCc1c(ncs1)C)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CCc1scnc1C
• InChI: InChI=1S/C15H21N3OS2/c1-10(2)15-17-12(8-20-15)7-18(4)14(19)6-5-13-11(3)16-9-21-13/h8-10H,5-7H2,1-4H3
• InChIKey: AOZYRHVHOJFHQF-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-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-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): 2.4489715
• LogD (pH = 7.4): 2.4498875
• Log P: 2.4498992
• 摩尔折射率: 86.2611 cm^3
• 极化性: 33.123493 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: 1.63
• LOG S: -2.95
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6