5-[({[2-(butan-2-yl)phenyl]carbamoyl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 850994
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nc(on1)CNC(=O)Nc1c(C(CC)C)cccc1)C(=O)NC
• Canonical SMILES: CCC(c1ccccc1NC(=O)NCc1onc(n1)C(=O)NC)C
• InChI: InChI=1S/C16H21N5O3/c1-4-10(2)11-7-5-6-8-12(11)19-16(23)18-9-13-20-14(21-24-13)15(22)17-3/h5-8,10H,4,9H2,1-3H3,(H,17,22)(H2,18,19,23)
• InChIKey: KBUFZIBWUAUAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[2-(butan-2-yl)phenyl]carbamoyl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[({[2-(sec-butyl)phenyl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[({[(2-sec-butylphenyl)amino]carbonyl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.586888
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3409317
• LogD (pH = 7.4): 2.340929
• Log P: 2.3409317
• 摩尔折射率: 91.4779 cm^3
• 极化性: 33.096 Å^3
• 极化表面积: 109.15 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: 5
• 质子供体: 3
• Log P: 2.11
• LOG S: -3.42
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 6