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

• ChemBase编号: 352726
• 分子式: C22H24ClNO6
• 平均质量: 433.88206
• 单一同位素质量: 433.12921517
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)NCC1Oc2c(C1)cc(cc2Cl)c1cc(OC)ccc1OC
• InChI: InChI=1S/C22H24ClNO6/c1-27-15-4-5-19(28-2)17(11-15)13-8-14-9-16(30-22(14)18(23)10-13)12-24-20(25)6-7-21(26)29-3/h4-5,8,10-11,16H,6-7,9,12H2,1-3H3,(H,24,25)
• InChIKey: WYUMWRCSHJMKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• 别名: methyl 4-({[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}amino)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.408112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8437772
• LogD (pH = 7.4): 2.8437772
• Log P: 2.8437772
• 摩尔折射率: 111.4244 cm^3
• 极化性: 44.868526 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.71
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 6