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

• ChemBase编号: 821232
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1nnc(o1)C)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C18H20N4O3/c1-4-15(18(24)19-9-17-21-20-12(3)25-17)22-10-14(11(2)23)13-7-5-6-8-16(13)22/h5-8,10,15H,4,9H2,1-3H3,(H,19,24)
• InChIKey: COYYNEILNWFFGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.307776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74147874
• LogD (pH = 7.4): 0.74147403
• Log P: 0.7414788
• 摩尔折射率: 93.5713 cm^3
• 极化性: 36.156082 Å^3
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.04
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6