2-(2-methoxyethyl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 532556
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: n1c(noc1CNC(=O)c1cc2oc(nc2cc1)CCOC)c1ncccc1
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H17N5O4/c1-26-9-7-16-22-13-6-5-12(10-15(13)27-16)19(25)21-11-17-23-18(24-28-17)14-4-2-3-8-20-14/h2-6,8,10H,7,9,11H2,1H3,(H,21,25)
• InChIKey: IWYKYKXDLSORIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.959019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8595706
• LogD (pH = 7.4): 1.8595734
• Log P: 1.8595735
• 摩尔折射率: 109.7296 cm^3
• 极化性: 38.761456 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.98
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 7