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

• ChemBase编号: 454835
• 分子式: C17H21ClN4O4
• 平均质量: 380.82604
• 单一同位素质量: 380.12513285
• SMILES: n1c(onc1C)C(NC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1cc(ccc1Cl)C(=O)OC(C)C
• InChI: InChI=1S/C17H21ClN4O4/c1-5-13(15-19-10(4)22-26-15)20-17(24)21-14-8-11(6-7-12(14)18)16(23)25-9(2)3/h6-9,13H,5H2,1-4H3,(H2,20,21,24)
• InChIKey: MLZSULKTMQKUDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.953864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8907113
• LogD (pH = 7.4): 3.8906999
• Log P: 3.8907115
• 摩尔折射率: 98.6899 cm^3
• 极化性: 36.61481 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.85
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7