3-(2-chlorophenyl)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 318677
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)CCc1c(Cl)cccc1)C
• Canonical SMILES: O=C(CCc1ccccc1Cl)NCC1Cc2c(O1)c(cc(c2)C)c1cnccn1
• InChI: InChI=1S/C23H22ClN3O2/c1-15-10-17-12-18(29-23(17)19(11-15)21-14-25-8-9-26-21)13-27-22(28)7-6-16-4-2-3-5-20(16)24/h2-5,8-11,14,18H,6-7,12-13H2,1H3,(H,27,28)
• InChIKey: HTWCTBWRIWQGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(2-chlorophenyl)-N-{[5-methyl-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.75671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9311953
• LogD (pH = 7.4): 3.9311984
• Log P: 3.9311984
• 摩尔折射率: 112.5139 cm^3
• 极化性: 44.914654 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.96
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6