N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 534485
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1nc(sc1)C)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C15H22N4OS/c1-10(2)14-16-6-7-19(14)11(3)15(20)18(5)8-13-9-21-12(4)17-13/h6-7,9-11H,8H2,1-5H3
• InChIKey: MNEJPFSAQWBNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-methyl-N-[(2-methyl-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): 0.7683295
• LogD (pH = 7.4): 1.5873756
• Log P: 1.7199984
• 摩尔折射率: 83.4852 cm^3
• 极化性: 32.149673 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5