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

• ChemBase编号: 370922
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: c12c(OC(C2)CNC(=O)Cc2cc(ccc2)C)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: O=C(Cc1cccc(c1)C)NCC1Oc2c(C1)cc(cc2)c1ccc(cn1)C
• InChI: InChI=1S/C24H24N2O2/c1-16-4-3-5-18(10-16)11-24(27)26-15-21-13-20-12-19(7-9-23(20)28-21)22-8-6-17(2)14-25-22/h3-10,12,14,21H,11,13,15H2,1-2H3,(H,26,27)
• InChIKey: YHLGTOOEIJHOFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.461909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.515864
• LogD (pH = 7.4): 4.612287
• Log P: 4.613679
• 摩尔折射率: 110.3062 cm^3
• 极化性: 43.90652 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.61
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5