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

• ChemBase编号: 631743
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1c(noc1C)CN(C(=O)Nc1cc(C(=O)OC)ccc1C)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1C)C(=O)OC)Cc1noc(n1)C
• InChI: InChI=1S/C16H20N4O4/c1-5-20(9-14-17-11(3)24-19-14)16(22)18-13-8-12(15(21)23-4)7-6-10(13)2/h6-8H,5,9H2,1-4H3,(H,18,22)
• InChIKey: PYWPQEWMHCSJEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.123069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6337178
• LogD (pH = 7.4): 2.633717
• Log P: 2.633718
• 摩尔折射率: 90.3863 cm^3
• 极化性: 32.7654 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 1.99
• LOG S: -3.32
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6