N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 529071
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(n[nH]c1CCNC(=O)c1cc2c(OCC2)cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H17N5O2/c24-18(13-3-4-15-12(10-13)6-9-25-15)20-8-5-16-21-17(23-22-16)14-2-1-7-19-11-14/h1-4,7,10-11H,5-6,8-9H2,(H,20,24)(H,21,22,23)
• InChIKey: WTECYOUIJZLHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9853463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6830218
• LogD (pH = 7.4): 1.5939769
• Log P: 1.6912116
• 摩尔折射率: 104.5606 cm^3
• 极化性: 35.300865 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -4.61
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5