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

• ChemBase编号: 656997
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1c(noc1CNC(=O)Nc1c(c(NC(=O)CC(C)C)ccc1)C)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)Nc1cccc(c1C)NC(=O)CC(C)C
• InChI: InChI=1S/C18H25N5O4/c1-11(2)8-16(24)20-13-6-5-7-14(12(13)3)21-18(25)19-9-17-22-15(10-26-4)23-27-17/h5-7,11H,8-10H2,1-4H3,(H,20,24)(H2,19,21,25)
• InChIKey: FWQPQVYIEZGXKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.360557
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4705603
• LogD (pH = 7.4): 2.4705598
• Log P: 2.4705603
• 摩尔折射率: 103.8086 cm^3
• 极化性: 37.668873 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: 1.93
• LOG S: -3.58
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 8