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

• ChemBase编号: 337660
• 分子式: C24H29ClN2O5
• 平均质量: 460.95046
• 单一同位素质量: 460.17649972
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C(NC(=O)C)C(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C(C(C)C)NC(=O)C)OC
• InChI: InChI=1S/C24H29ClN2O5/c1-13(2)22(27-14(3)28)24(29)26-12-18-9-16-8-15(10-20(25)23(16)32-18)19-11-17(30-4)6-7-21(19)31-5/h6-8,10-11,13,18,22H,9,12H2,1-5H3,(H,26,29)(H,27,28)
• InChIKey: RGDITDGLTVFVJO-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-acetamido-3-methylbutanamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-3-methylbutanamide
• 别名: N~2~-acetyl-N~1~-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}valinamide

理论计算性质

JChem

• Acid pKa: 11.996868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2239964
• LogD (pH = 7.4): 3.2239869
• Log P: 3.2239966
• 摩尔折射率: 122.055 cm^3
• 极化性: 48.97857 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.07
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 5