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

• ChemBase编号: 748007
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CC
• Canonical SMILES: CCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H22ClNO4/c1-4-19(23)22-11-15-8-13-7-12(9-17(21)20(13)26-15)16-10-14(24-2)5-6-18(16)25-3/h5-7,9-10,15H,4,8,11H2,1-3H3,(H,22,23)
• InChIKey: ADNHZNIYJAQIJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.437633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5735562
• LogD (pH = 7.4): 3.5735562
• Log P: 3.5735562
• 摩尔折射率: 100.3889 cm^3
• 极化性: 40.39398 Å^3
• 极化表面积: 56.79 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: 3.9
• LOG S: -5.19
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 3