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

• ChemBase编号: 754426
• 分子式: C16H19ClN4O5
• 平均质量: 382.79886
• 单一同位素质量: 382.10439741
• SMILES: c1(C(=O)OC(C)C)c(ccc(NC(=O)NCCOc2nonc2C)c1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)OC(C)C)Cl)NCCOc1nonc1C
• InChI: InChI=1S/C16H19ClN4O5/c1-9(2)25-15(22)12-8-11(4-5-13(12)17)19-16(23)18-6-7-24-14-10(3)20-26-21-14/h4-5,8-9H,6-7H2,1-3H3,(H2,18,19,23)
• InChIKey: ODLKBZHDXQHYAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.184827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.440714
• LogD (pH = 7.4): 2.4407132
• Log P: 2.440714
• 摩尔折射率: 96.3197 cm^3
• 极化性: 35.534626 Å^3
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.85
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 8