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

• ChemBase编号: 510990
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: n1c(noc1CC)CCNC(=O)Nc1cc(C(=O)NC(C)C)ccc1Cl
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1cc(ccc1Cl)C(=O)NC(C)C
• InChI: InChI=1S/C17H22ClN5O3/c1-4-15-22-14(23-26-15)7-8-19-17(25)21-13-9-11(5-6-12(13)18)16(24)20-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,24)(H2,19,21,25)
• InChIKey: YVZFMNWXHWRREC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.031946
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.670547
• LogD (pH = 7.4): 2.6705375
• Log P: 2.6705472
• 摩尔折射率: 100.9481 cm^3
• 极化性: 36.85353 Å^3
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.72
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 7