3-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 352420
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C18H22N2O4/c1-3-4-13-5-6-15-14(11-13)12(2)16(24-15)17(21)19-7-8-20-9-10-23-18(20)22/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,21)
• InChIKey: BZIQYVDOMJIERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
• 别名: 3-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.067842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.735972
• LogD (pH = 7.4): 2.735972
• Log P: 2.735972
• 摩尔折射率: 89.981 cm^3
• 极化性: 35.143974 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.67
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4