N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 354929
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)Cn1ncnc1
• Canonical SMILES: O=C(Cn1cncn1)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C19H19N5O2/c1-13-5-6-17(21-8-13)16-4-2-3-14-7-15(26-19(14)16)9-22-18(25)10-24-12-20-11-23-24/h2-6,8,11-12,15H,7,9-10H2,1H3,(H,22,25)
• InChIKey: LKPDSRREUAXZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-{[7-(5-methyl-2-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: 14.668726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6661266
• LogD (pH = 7.4): 1.6816313
• Log P: 1.6818328
• 摩尔折射率: 108.1195 cm^3
• 极化性: 38.02302 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: 2.31
• LOG S: -4.02
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5