N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 617441
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(cc(o1)CNC(=O)C(N1CCCC1)c1cnccc1)c1ncccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H21N5O2/c26-20(19(25-10-3-4-11-25)15-6-5-8-21-13-15)23-14-16-12-18(24-27-16)17-7-1-2-9-22-17/h1-2,5-9,12-13,19H,3-4,10-11,14H2,(H,23,26)
• InChIKey: RDLRFTXFDICNIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: 2-(3-pyridinyl)-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.722677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14636822
• LogD (pH = 7.4): 1.3316364
• Log P: 1.4197139
• 摩尔折射率: 100.701 cm^3
• 极化性: 39.95931 Å^3

Provided by Chembridge

• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.66