N-methyl-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 666732
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc(ncc2)NC)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-20-16-12-14(9-10-21-16)19(25)24-11-5-8-15(24)18-22-17(23-26-18)13-6-3-2-4-7-13/h2-4,6-7,9-10,12,15H,5,8,11H2,1H3,(H,20,21)
• InChIKey: ZBZDRUZDTTWQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7029355
• LogD (pH = 7.4): 2.7878518
• Log P: 2.789055
• 摩尔折射率: 110.5333 cm^3
• 极化性: 36.868122 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.33
• LOG S: -3.73
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4