2-(3-acetyl-1H-indol-1-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylbutanamide

• ChemBase编号: 690042
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N(Cc1nc(no1)C1CC1)C)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C21H24N4O3/c1-4-17(25-11-16(13(2)26)15-7-5-6-8-18(15)25)21(27)24(3)12-19-22-20(23-28-19)14-9-10-14/h5-8,11,14,17H,4,9-10,12H2,1-3H3
• InChIKey: ZYMMWKKAMUFWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylbutanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylbutanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylbutanamide

理论计算性质

JChem

• 极化性: 40.947918 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.712282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.960403
• LogD (pH = 7.4): 2.960403
• Log P: 2.9604032
• 摩尔折射率: 105.7414 cm^3

Provided by Chembridge

• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.83