2-(3-chlorophenoxy)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 348843
• 分子式: C23H21ClN2O3
• 平均质量: 408.87744
• 单一同位素质量: 408.12407022
• SMILES: c12c(OC(C2)CNC(=O)C(Oc2cc(Cl)ccc2)C)ccc(c1)c1cnccc1
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)NCC1Oc2c(C1)cc(cc2)c1cccnc1)C
• InChI: InChI=1S/C23H21ClN2O3/c1-15(28-20-6-2-5-19(24)12-20)23(27)26-14-21-11-18-10-16(7-8-22(18)29-21)17-4-3-9-25-13-17/h2-10,12-13,15,21H,11,14H2,1H3,(H,26,27)
• InChIKey: BJDDWJJEDYVYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 2-(3-chlorophenoxy)-N-{[5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.2359295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9944024
• LogD (pH = 7.4): 4.0555053
• Log P: 4.0563583
• 摩尔折射率: 111.1347 cm^3
• 极化性: 44.710735 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: -5.82
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6