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

• ChemBase编号: 315824
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C)C
• InChI: InChI=1S/C24H25N3O2/c1-16-6-5-13-25-22(16)21-8-4-7-18-14-20(29-23(18)21)15-26-24(28)17-9-11-19(12-10-17)27(2)3/h4-13,20H,14-15H2,1-3H3,(H,26,28)
• InChIKey: SNUNEVWIUPGKGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2055345
• LogD (pH = 7.4): 4.2278457
• Log P: 4.228136
• 摩尔折射率: 115.6422 cm^3
• 极化性: 44.890907 Å^3
• 极化表面积: 54.46 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: 4.17
• LOG S: -6.72
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4