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

• ChemBase编号: 439485
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: n1c(onc1CC)CN(C(=O)Nc1cc(NC(=O)C)c(cc1)OC)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)NC(=O)C)OC)Cc1onc(n1)CC
• InChI: InChI=1S/C17H23N5O4/c1-5-15-20-16(26-21-15)10-22(6-2)17(24)19-12-7-8-14(25-4)13(9-12)18-11(3)23/h7-9H,5-6,10H2,1-4H3,(H,18,23)(H,19,24)
• InChIKey: ARIWQGZKNFXXTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.408234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.86144
• LogD (pH = 7.4): 1.8614359
• Log P: 1.8614401
• 摩尔折射率: 99.2729 cm^3
• 极化性: 35.82436 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.67
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7