N,4-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 611262
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(CCn2c(ncc2)C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H23N5O2/c1-13-4-5-15(12-16(13)23-9-7-20-18(23)25)17(24)21(3)10-11-22-8-6-19-14(22)2/h4-6,8,12H,7,9-11H2,1-3H3,(H,20,25)
• InChIKey: JZPFWXFJHOGNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N,4-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N,4-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3766564
• LogD (pH = 7.4): 0.39368647
• Log P: 0.6350333
• 摩尔折射率: 95.9355 cm^3
• 极化性: 35.768936 Å^3
• 极化表面积: 70.47 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: -0.77
• LOG S: -2.34
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5