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

• ChemBase编号: 739248
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c(scc1CN(C(=O)CC(n1c(ncc1)C)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CC(n1ccnc1C)C
• InChI: InChI=1S/C19H22N4OS/c1-14(23-10-9-20-15(23)2)11-18(24)22(3)12-17-13-25-19(21-17)16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: RVSSCCIWLCLGNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4537526
• LogD (pH = 7.4): 2.2290943
• Log P: 2.4630053
• 摩尔折射率: 109.569 cm^3
• 极化性: 38.80344 Å^3
• 极化表面积: 51.02 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: 2.36
• LOG S: -3.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6