N,4-dimethyl-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 400578
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(C(=O)NC)ccc2C)CCN1
• Canonical SMILES: Cc1ccc(cc1NC(=O)NCCN1CCNC1=O)C(=O)NC
• InChI: InChI=1S/C15H21N5O3/c1-10-3-4-11(13(21)16-2)9-12(10)19-14(22)17-5-7-20-8-6-18-15(20)23/h3-4,9H,5-8H2,1-2H3,(H,16,21)(H,18,23)(H2,17,19,22)
• InChIKey: MZKMQUAZTQSEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: N,4-dimethyl-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)benzamide
• 别名: N,4-dimethyl-3-[({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.113879
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.34703135
• LogD (pH = 7.4): -0.34703186
• Log P: -0.3470311
• 摩尔折射率: 87.4054 cm^3
• 极化性: 31.841621 Å^3
• 极化表面积: 102.57 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: 4
• Log P: 0.23
• LOG S: -3.04
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 5