3-{[butyl(pyridin-4-ylmethyl)carbamoyl]amino}-N-(propan-2-yl)benzamide

• ChemBase编号: 544561
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N(Cc1ccncc1)CCCC)Nc1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: CCCCN(C(=O)Nc1cccc(c1)C(=O)NC(C)C)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O2/c1-4-5-13-25(15-17-9-11-22-12-10-17)21(27)24-19-8-6-7-18(14-19)20(26)23-16(2)3/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: HTRVCJQGVNZPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[butyl(pyridin-4-ylmethyl)carbamoyl]amino}-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-{[butyl(pyridin-4-ylmethyl)carbamoyl]amino}-N-isopropylbenzamide
• 别名: 3-({[butyl(pyridin-4-ylmethyl)amino]carbonyl}amino)-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 13.029296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8935707
• LogD (pH = 7.4): 3.0015414
• Log P: 3.003162
• 摩尔折射率: 108.8629 cm^3
• 极化性: 40.755363 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -2.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8