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

• ChemBase编号: 744285
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C22H24N2O3/c1-15-3-8-20-19(13-15)16(2)21(27-20)22(25)23-14-17-4-6-18(7-5-17)24-9-11-26-12-10-24/h3-8,13H,9-12,14H2,1-2H3,(H,23,25)
• InChIKey: IPKMGEAPWRPEGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.120467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7675204
• LogD (pH = 7.4): 3.7675457
• Log P: 3.767546
• 摩尔折射率: 106.9498 cm^3
• 极化性: 40.977745 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: 3.87
• LOG S: -5.78
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4