6-methoxy-3-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 752432
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C16H19N3O4/c1-10-12-4-3-11(22-2)9-13(12)23-14(10)15(20)17-5-7-19-8-6-18-16(19)21/h3-4,9H,5-8H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: LSUNSWRKBOYDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.427261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44658124
• LogD (pH = 7.4): 0.44658092
• Log P: 0.44658127
• 摩尔折射率: 84.1508 cm^3
• 极化性: 32.67836 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.96
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5