3-({[4-(1H-imidazol-1-yl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide

• ChemBase编号: 549386
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1ccc(cc1)n1cncc1)C)C
• InChI: InChI=1S/C16H21N5O2/c1-12(10-15(22)17-2)20(3)16(23)19-13-4-6-14(7-5-13)21-9-8-18-11-21/h4-9,11-12H,10H2,1-3H3,(H,17,22)(H,19,23)
• InChIKey: WCNCAIDSBZCPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(1H-imidazol-1-yl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide
• IUPAC传统名: 3-({[4-(imidazol-1-yl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide
• 别名: 3-[({[4-(1H-imidazol-1-yl)phenyl]amino}carbonyl)(methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.78149
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16089548
• LogD (pH = 7.4): 0.60368353
• Log P: 0.6362318
• 摩尔折射率: 99.2612 cm^3
• 极化性: 33.846794 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.13
• LOG S: -2.92
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5