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

• ChemBase编号: 723929
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1nc(oc1CNC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCc1nnc(o1)C
• InChI: InChI=1S/C17H20N4O4/c1-11-20-21-15(24-11)10-18-17(23)19-13-8-6-12(7-9-13)16(22)25-14-4-2-3-5-14/h6-9,14H,2-5,10H2,1H3,(H2,18,19,23)
• InChIKey: WKTOMEUYYRZGKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3614095
• LogD (pH = 7.4): 1.3614078
• Log P: 1.3614095
• 摩尔折射率: 92.2388 cm^3
• 极化性: 33.954304 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6