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

• ChemBase编号: 373211
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C23H23N3O2/c1-26(2)19-7-3-6-18(13-19)23(27)25-15-20-14-17-5-4-8-21(22(17)28-20)16-9-11-24-12-10-16/h3-13,20H,14-15H2,1-2H3,(H,25,27)
• InChIKey: UQEXXEJDEXRKCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.078784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2689426
• LogD (pH = 7.4): 3.3280578
• Log P: 3.328864
• 摩尔折射率: 110.973 cm^3
• 极化性: 43.121517 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: 3.76
• LOG S: -6.37
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4