N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide

• ChemBase编号: 324047
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(ccc2)c1ncccc1C)CCCc1ccccc1
• InChI: InChI=1S/C25H26N2O2/c1-18-8-7-15-26-24(18)22-13-6-12-20-16-21(29-25(20)22)17-27-23(28)14-5-11-19-9-3-2-4-10-19/h2-4,6-10,12-13,15,21H,5,11,14,16-17H2,1H3,(H,27,28)
• InChIKey: GKJQZZUQHPVYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide
• IUPAC传统名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide
• 别名: N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 15.698422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.970989
• LogD (pH = 7.4): 4.9891577
• Log P: 4.9893947
• 摩尔折射率: 114.467 cm^3
• 极化性: 45.841602 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -6.63
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7