N-methyl-3-(2-methyl-1H-indol-1-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 665172
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-15-13-17-5-3-4-6-18(17)26(15)12-9-20(27)25(2)14-19-23-21(24-28-19)16-7-10-22-11-8-16/h3-8,10-11,13H,9,12,14H2,1-2H3
• InChIKey: IFPQAWAKCFCLHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.712418
• LogD (pH = 7.4): 2.7129602
• Log P: 2.7129672
• 摩尔折射率: 117.4004 cm^3
• 极化性: 41.794697 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.35
• LOG S: -3.95
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6