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

• ChemBase编号: 817710
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: n1c(noc1C)CN(C(=O)Nc1cc(c(C(=O)NC(C)C)cc1)Cl)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)Cl)C(=O)NC(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H22ClN5O3/c1-5-23(9-15-20-11(4)26-22-15)17(25)21-12-6-7-13(14(18)8-12)16(24)19-10(2)3/h6-8,10H,5,9H2,1-4H3,(H,19,24)(H,21,25)
• InChIKey: CBXUJXNJDYEQOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.551719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4161677
• LogD (pH = 7.4): 2.4161649
• Log P: 2.416168
• 摩尔折射率: 101.2671 cm^3
• 极化性: 36.85445 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 1.76
• LOG S: -3.47
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6