2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 735869
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(nc(cs1)CNC(=O)Cc1c2c(oc1)cc(cc2C)C)N1CCCC1
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C20H23N3O2S/c1-13-7-14(2)19-15(11-25-17(19)8-13)9-18(24)21-10-16-12-26-20(22-16)23-5-3-4-6-23/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,21,24)
• InChIKey: BDZIOGJUDMZFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.932842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8761442
• LogD (pH = 7.4): 3.876518
• Log P: 3.8765228
• 摩尔折射率: 103.7497 cm^3
• 极化性: 40.093994 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5