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

• ChemBase编号: 351774
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: n1c(onc1CCOC)CNC(=O)Nc1cc(NC(=O)CC)ccc1C
• Canonical SMILES: COCCc1noc(n1)CNC(=O)Nc1cc(ccc1C)NC(=O)CC
• InChI: InChI=1S/C17H23N5O4/c1-4-15(23)19-12-6-5-11(2)13(9-12)20-17(24)18-10-16-21-14(22-26-16)7-8-25-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,23)(H2,18,20,24)
• InChIKey: AUHGDTPYPXYBAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.344966
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9331707
• LogD (pH = 7.4): 1.9331702
• Log P: 1.9331707
• 摩尔折射率: 99.3584 cm^3
• 极化性: 35.765945 Å^3
• 极化表面积: 118.38 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: 3
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 8