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

• ChemBase编号: 556270
• 分子式: C22H24ClNO4
• 平均质量: 401.88326
• 单一同位素质量: 401.13938593
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CC1CC1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CC1CC1)OC
• InChI: InChI=1S/C22H24ClNO4/c1-26-16-5-6-20(27-2)18(11-16)14-8-15-9-17(28-22(15)19(23)10-14)12-24-21(25)7-13-3-4-13/h5-6,8,10-11,13,17H,3-4,7,9,12H2,1-2H3,(H,24,25)
• InChIKey: YUXGSULUPFYWIY-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}-2-cyclopropylacetamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopropylacetamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.493045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.841418
• LogD (pH = 7.4): 3.841418
• Log P: 3.841418
• 摩尔折射率: 107.7363 cm^3
• 极化性: 43.348236 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: 4.34
• LOG S: -5.92
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5