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

• ChemBase编号: 861327
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c(scc1CN(C(=O)CCn1c(ncc1)CC)C)c1ccccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H22N4OS/c1-3-17-20-10-12-23(17)11-9-18(24)22(2)13-16-14-25-19(21-16)15-7-5-4-6-8-15/h4-8,10,12,14H,3,9,11,13H2,1-2H3
• InChIKey: MDFMLVLXEVKDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-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): 1.7529032
• LogD (pH = 7.4): 2.5500247
• Log P: 2.7469661
• 摩尔折射率: 109.7771 cm^3
• 极化性: 38.80322 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7