2-(2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 732724
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C2N(Cc3n(c4ncccc4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cccn1c1ccccn1)C
• InChI: InChI=1S/C19H22N4O/c1-14-19(15(2)24-21-14)17-8-6-11-22(17)13-16-7-5-12-23(16)18-9-3-4-10-20-18/h3-5,7,9-10,12,17H,6,8,11,13H2,1-2H3
• InChIKey: XELDMFFDIIEOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 2-(2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyrrol-1-yl)pyridine
• 别名: 2-(2-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42538768
• LogD (pH = 7.4): 2.2023575
• Log P: 3.058462
• 摩尔折射率: 105.3942 cm^3
• 极化性: 35.839325 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.7
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4