N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide

• ChemBase编号: 835852
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: c12c(OC(C2)CNC(=O)CCCc2ccccc2)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C)CCCc1ccccc1
• InChI: InChI=1S/C25H26N2O2/c1-18-10-12-23(26-16-18)20-11-13-24-21(14-20)15-22(29-24)17-27-25(28)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-14,16,22H,5,8-9,15,17H2,1H3,(H,27,28)
• InChIKey: QUEQKFYRKPLRHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.89158
• LogD (pH = 7.4): 4.9880033
• Log P: 4.9893947
• 摩尔折射率: 114.467 cm^3
• 极化性: 45.83445 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: 4.85
• LOG S: -6.79
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7