4-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 523443
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(c3c(o2)cccc3)C)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-13-7-8-15(11-17(13)24-10-9-22-21(24)26)20(25)23-12-19-14(2)16-5-3-4-6-18(16)27-19/h3-8,11H,9-10,12H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: RCMFQSWMAIFPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.628902
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6983845
• LogD (pH = 7.4): 2.6983845
• Log P: 2.6983845
• 摩尔折射率: 103.03 cm^3
• 极化性: 39.6211 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 2.69
• LOG S: -4.15
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4