N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 729799
• 分子式: C17H13N5O2S
• 平均质量: 351.38242
• 单一同位素质量: 351.07899568
• SMILES: c1(nc(on1)CCNC(=O)c1cc2scnc2cc1)c1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H13N5O2S/c23-17(11-4-5-12-14(9-11)25-10-20-12)19-8-6-15-21-16(22-24-15)13-3-1-2-7-18-13/h1-5,7,9-10H,6,8H2,(H,19,23)
• InChIKey: QDBGPUGQZHAMIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.658251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4617326
• LogD (pH = 7.4): 2.4618132
• Log P: 2.4618142
• 摩尔折射率: 103.2411 cm^3
• 极化性: 36.248283 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.07
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5