N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide

• ChemBase编号: 571431
• 分子式: C23H22ClNO4S
• 平均质量: 443.94308
• 单一同位素质量: 443.09580687
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCC1Oc2c(C1)cc(cc2Cl)c1ccsc1
• InChI: InChI=1S/C23H22ClNO4S/c1-27-20-4-3-14(7-21(20)28-2)8-22(26)25-12-18-10-17-9-16(15-5-6-30-13-15)11-19(24)23(17)29-18/h3-7,9,11,13,18H,8,10,12H2,1-2H3,(H,25,26)
• InChIKey: BINSDIBREXSVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.613436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.487802
• LogD (pH = 7.4): 4.487802
• Log P: 4.487802
• 摩尔折射率: 117.5897 cm^3
• 极化性: 46.799797 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.71
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5