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

• ChemBase编号: 509759
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: n1c(onc1CCNC(=O)Nc1cc(NC(=O)COC)ccc1C)C1CCC1
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C19H25N5O4/c1-12-6-7-14(21-17(25)11-27-2)10-15(12)22-19(26)20-9-8-16-23-18(28-24-16)13-4-3-5-13/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,21,25)(H2,20,22,26)
• InChIKey: SDUNOOAZSQNMLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.909177
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.419637
• LogD (pH = 7.4): 2.4196358
• Log P: 2.4196372
• 摩尔折射率: 106.7317 cm^3
• 极化性: 38.71189 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: 1.62
• LOG S: -3.41
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 8