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

• ChemBase编号: 861796
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1cnn(CC(=O)NCC2Oc3c(cc(cc3)c3cnccc3)C2)c1
• Canonical SMILES: O=C(Cn1cncn1)NCC1Cc2c(O1)ccc(c2)c1cccnc1
• InChI: InChI=1S/C18H17N5O2/c24-18(10-23-12-20-11-22-23)21-9-16-7-15-6-13(3-4-17(15)25-16)14-2-1-5-19-8-14/h1-6,8,11-12,16H,7,9-10H2,(H,21,24)
• InChIKey: YXDHKOCPWAKZRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.620838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72040045
• LogD (pH = 7.4): 0.7817061
• Log P: 0.7825611
• 摩尔折射率: 103.4503 cm^3
• 极化性: 36.25175 Å^3
• 极化表面积: 81.93 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: 1.59
• LOG S: -3.56
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5