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

• ChemBase编号: 836212
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1cc(C(=O)OC)cc(c1)OC)C
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H21N3O5/c1-10(2)15-18-14(19-25-15)9-20(3)16(21)11-6-12(17(22)24-5)8-13(7-11)23-4/h6-8,10H,9H2,1-5H3
• InChIKey: OLSAGEOTOHTNLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4917262
• LogD (pH = 7.4): 2.4917262
• Log P: 2.4917262
• 摩尔折射率: 91.7998 cm^3
• 极化性: 34.03378 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.27
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 7