N-[4-({[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 599123
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(cncc1)CC(NC(=O)Cc1ccc(NC(=O)CCC)cc1)C(C)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(C(C)C)Cn1cncc1
• InChI: InChI=1S/C20H28N4O2/c1-4-5-19(25)22-17-8-6-16(7-9-17)12-20(26)23-18(15(2)3)13-24-11-10-21-14-24/h6-11,14-15,18H,4-5,12-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: HHUCWYDGPSVNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[1-(imidazol-1-yl)-3-methylbutan-2-yl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.155204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0900836
• LogD (pH = 7.4): 2.5544534
• Log P: 2.6215396
• 摩尔折射率: 103.5303 cm^3
• 极化性: 39.394535 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.61
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9