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

• ChemBase编号: 395341
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C23H22N2O2/c1-15-6-7-19(12-16(15)2)23(26)25-14-20-13-18-4-3-5-21(22(18)27-20)17-8-10-24-11-9-17/h3-12,20H,13-14H2,1-2H3,(H,25,26)
• InChIKey: DNYLAQFQYYZGDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.279438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1952367
• LogD (pH = 7.4): 4.2469516
• Log P: 4.247663
• 摩尔折射率: 106.6268 cm^3
• 极化性: 41.83949 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.53
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4