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

• ChemBase编号: 457509
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C24H22N2O4/c1-15-4-3-9-25-23(15)19-6-2-5-17-12-18(30-24(17)19)13-26-22(27)11-16-7-8-20-21(10-16)29-14-28-20/h2-10,18H,11-14H2,1H3,(H,26,27)
• InChIKey: KQPPMTJTDSBVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.112321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7050855
• LogD (pH = 7.4): 3.723254
• Log P: 3.723491
• 摩尔折射率: 111.0319 cm^3
• 极化性: 44.562336 Å^3
• 极化表面积: 69.68 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: 1
• Log P: 3.36
• LOG S: -5.41
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5