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

• ChemBase编号: 694210
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1c(noc1CCC)CN(C(=O)Nc1cc(NC(=O)C)ccc1OC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Nc1cc(ccc1OC)NC(=O)C)CC
• InChI: InChI=1S/C18H25N5O4/c1-5-7-17-21-16(22-27-17)11-23(6-2)18(25)20-14-10-13(19-12(3)24)8-9-15(14)26-4/h8-10H,5-7,11H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: FQKOMHCVLCYPBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.692725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.281679
• LogD (pH = 7.4): 2.281658
• Log P: 2.2816792
• 摩尔折射率: 103.8739 cm^3
• 极化性: 37.65383 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 8