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

• ChemBase编号: 685811
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(onc1C1CC1)C(NC(=O)Nc1cc(NC(=O)CC(C)C)ccc1C)C
• Canonical SMILES: CC(c1onc(n1)C1CC1)NC(=O)Nc1cc(ccc1C)NC(=O)CC(C)C
• InChI: InChI=1S/C20H27N5O3/c1-11(2)9-17(26)22-15-8-5-12(3)16(10-15)23-20(27)21-13(4)19-24-18(25-28-19)14-6-7-14/h5,8,10-11,13-14H,6-7,9H2,1-4H3,(H,22,26)(H2,21,23,27)
• InChIKey: JWQLXJFDPQJRSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.324028
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.9398232
• LogD (pH = 7.4): 3.9398227
• Log P: 3.9398232
• 摩尔折射率: 109.2483 cm^3
• 极化性: 39.81436 Å^3
• 极化表面积: 109.15 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: 5
• 质子供体: 3
• Log P: 2.41
• LOG S: -4.07
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 7