2-(1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 516392
• 分子式: C22H20N6O3
• 平均质量: 416.4326
• 单一同位素质量: 416.15968853
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H20N6O3/c29-22(27-11-3-5-21(27)19-4-1-2-10-24-19)20-12-18(31-26-20)13-30-17-8-6-16(7-9-17)28-15-23-14-25-28/h1-2,4,6-10,12,14-15,21H,3,5,11,13H2
• InChIKey: DTTKKUVJFRSEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-2-yl)pyridine
• 别名: 2-{1-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0994027
• LogD (pH = 7.4): 2.1135783
• Log P: 2.1137621
• 摩尔折射率: 113.7087 cm^3
• 极化性: 42.809093 Å^3
• 极化表面积: 99.17 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: 8
• 质子供体: 0
• Log P: 1.81
• LOG S: -4.62
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6