1-methyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-indole

• ChemBase编号: 734201
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2n(c3c(c2)cccc3)C)CCC1
• Canonical SMILES: Cn1c(CN2CCCC2c2onc(n2)c2ccccn2)cc2c1cccc2
• InChI: InChI=1S/C21H21N5O/c1-25-16(13-15-7-2-3-9-18(15)25)14-26-12-6-10-19(26)21-23-20(24-27-21)17-8-4-5-11-22-17/h2-5,7-9,11,13,19H,6,10,12,14H2,1H3
• InChIKey: YCALNGPFSHDFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 1-methyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)indole
• 别名: 1-methyl-2-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9539939
• LogD (pH = 7.4): 3.5764565
• Log P: 3.906728
• 摩尔折射率: 115.1856 cm^3
• 极化性: 41.413998 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.16
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4