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

• ChemBase编号: 314824
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H25ClN2O3/c1-12-9-14-13(2)16(25-17(14)15(20)10-12)18(23)21-11-19(3,4)22-5-7-24-8-6-22/h9-10H,5-8,11H2,1-4H3,(H,21,23)
• InChIKey: ZPEPEYBWTJKEJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4303765
• LogD (pH = 7.4): 3.224846
• Log P: 3.25487
• 摩尔折射率: 99.7895 cm^3
• 极化性: 39.19406 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.2
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4