7-chloro-3,5-dimethyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 450038
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C22H23ClN2O3/c1-14-11-18-15(2)20(28-21(18)19(23)12-14)22(26)24-13-16-3-5-17(6-4-16)25-7-9-27-10-8-25/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,26)
• InChIKey: RBEJUSSMGKEFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3,5-dimethyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-3,5-dimethyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• 别名: 7-chloro-3,5-dimethyl-N-[4-(4-morpholinyl)benzyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.137637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3715653
• LogD (pH = 7.4): 4.37159
• Log P: 4.3715906
• 摩尔折射率: 111.7546 cm^3
• 极化性: 42.869568 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.48
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4