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

• ChemBase编号: 414916
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(noc1C)CN(C(=O)Nc1cc(NC(=O)C)ccc1C)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1C)NC(=O)C)Cc1noc(n1)C
• InChI: InChI=1S/C16H21N5O3/c1-5-21(9-15-18-12(4)24-20-15)16(23)19-14-8-13(17-11(3)22)7-6-10(14)2/h6-8H,5,9H2,1-4H3,(H,17,22)(H,19,23)
• InChIKey: YPCHTNSDUVGJSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.217969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9083612
• LogD (pH = 7.4): 1.9083605
• Log P: 1.9083612
• 摩尔折射率: 93.224 cm^3
• 极化性: 33.20347 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.54
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5