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

• ChemBase编号: 788111
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(noc1CCCC(=O)NCc1cc2c(c([nH]c2cc1)C)C)c1ccncc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)C)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C22H23N5O2/c1-14-15(2)25-19-7-6-16(12-18(14)19)13-24-20(28)4-3-5-21-26-22(27-29-21)17-8-10-23-11-9-17/h6-12,25H,3-5,13H2,1-2H3,(H,24,28)
• InChIKey: QMEDOIQADVOMOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.264521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.283177
• LogD (pH = 7.4): 3.2837262
• Log P: 3.2837331
• 摩尔折射率: 122.4722 cm^3
• 极化性: 43.556747 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 2.91
• LOG S: -4.52
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7