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

• ChemBase编号: 371416
• 分子式: C23H21ClN2O3
• 平均质量: 408.87744
• 单一同位素质量: 408.12407022
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)C(Oc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1)C
• InChI: InChI=1S/C23H21ClN2O3/c1-15(28-19-6-3-5-18(24)13-19)23(27)26-14-20-12-17-4-2-7-21(22(17)29-20)16-8-10-25-11-9-16/h2-11,13,15,20H,12,14H2,1H3,(H,26,27)
• InChIKey: BLNSQRWGGARJOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.296052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.003932
• LogD (pH = 7.4): 4.0556464
• Log P: 4.0563583
• 摩尔折射率: 111.1347 cm^3
• 极化性: 44.714455 Å^3
• 极化表面积: 60.45 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: 4.73
• LOG S: -5.66
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6