4-methyl-3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase编号: 747751
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1nc(oc1CNC(=O)Nc1cc(C(=O)NC(C)C)ccc1C)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)NC(=O)NCc1nnc(o1)C)C)C
• InChI: InChI=1S/C16H21N5O3/c1-9(2)18-15(22)12-6-5-10(3)13(7-12)19-16(23)17-8-14-21-20-11(4)24-14/h5-7,9H,8H2,1-4H3,(H,18,22)(H2,17,19,23)
• InChIKey: NJCALEDBYBTWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-4-methyl-3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)benzamide
• 别名: N-isopropyl-4-methyl-3-[({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.326551
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3643512
• LogD (pH = 7.4): 0.36435097
• Log P: 0.36435148
• 摩尔折射率: 91.984 cm^3
• 极化性: 33.006596 Å^3
• 极化表面积: 109.15 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: 5
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.58
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5