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

• ChemBase编号: 364999
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(CCCc2n(ccn2)C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C19H25N5O2/c1-14-6-7-15(13-16(14)24-12-9-21-19(24)26)18(25)23(3)10-4-5-17-20-8-11-22(17)2/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,21,26)
• InChIKey: FWPHFJIQIWLGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N,4-dimethyl-N-[3-(1-methylimidazol-2-yl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N,4-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-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): 0.2999994
• LogD (pH = 7.4): 0.99500996
• Log P: 1.0335612
• 摩尔折射率: 100.7998 cm^3
• 极化性: 37.60196 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.62
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6