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

• ChemBase编号: 414664
• 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)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H21N5O2/c26-20(19(25-9-1-2-10-25)16-6-4-8-22-13-16)23-14-17-11-18(24-27-17)15-5-3-7-21-12-15/h3-8,11-13,19H,1-2,9-10,14H2,(H,23,26)
• InChIKey: VXQWTFMPUSQVEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.681393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26422092
• LogD (pH = 7.4): 0.9438401
• Log P: 1.0338635
• 摩尔折射率: 101.073 cm^3
• 极化性: 39.95302 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.71
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6