N-methyl-3-[3-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 434535
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(CCC(=O)NC)ccc2)CCN1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C16H23N5O3/c1-17-14(22)6-5-12-3-2-4-13(11-12)20-15(23)18-7-9-21-10-8-19-16(21)24/h2-4,11H,5-10H2,1H3,(H,17,22)(H,19,24)(H2,18,20,23)
• InChIKey: HEDQHRVKIOWMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[3-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-methyl-3-[3-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-methyl-3-{3-[({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.304315
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.43571848
• LogD (pH = 7.4): -0.43571892
• Log P: -0.43571842
• 摩尔折射率: 91.0166 cm^3
• 极化性: 33.953056 Å^3
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: -0.36
• LOG S: -2.63
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 7