1,5-dimethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 724260
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2c(n(c(c2)C#N)C)C)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-16(11-17(12-21)24(14)2)13-25-10-6-9-18(25)20-22-19(23-26-20)15-7-4-3-5-8-15/h3-5,7-8,11,18H,6,9-10,13H2,1-2H3
• InChIKey: GHDDJVVSRBGHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8093685
• LogD (pH = 7.4): 3.3868108
• Log P: 3.6682227
• 摩尔折射率: 112.2581 cm^3
• 极化性: 38.375206 Å^3
• 极化表面积: 70.88 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: 2.93
• LOG S: -3.49
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 4