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

• ChemBase编号: 445994
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c(CC(=O)NC(CCn2c(ncc2)C)c2ccccc2)csc1C
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ccnc1C)Cc1csc(n1)C
• InChI: InChI=1S/C19H22N4OS/c1-14-20-9-11-23(14)10-8-18(16-6-4-3-5-7-16)22-19(24)12-17-13-25-15(2)21-17/h3-7,9,11,13,18H,8,10,12H2,1-2H3,(H,22,24)
• InChIKey: FZKMTIMYDOAOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.031487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0554097
• LogD (pH = 7.4): 1.824698
• Log P: 2.069627
• 摩尔折射率: 98.891 cm^3
• 极化性: 38.041843 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.41
• LOG S: -2.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7