1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase编号: 738200
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCCN(S(=O)(=O)C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H23N5O4S/c1-18-10-11-20(15(18)22)13-6-4-12(5-7-13)17-14(21)16-8-9-19(2)25(3,23)24/h4-7H,8-11H2,1-3H3,(H2,16,17,21)
• InChIKey: GKEPQRDCOMBQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC传统名: 1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• 别名: N-methyl-N-{2-[({[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]amino}carbonyl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.654212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1142775
• LogD (pH = 7.4): -1.1142777
• Log P: -1.1142775
• 摩尔折射率: 94.8657 cm^3
• 极化性: 36.259777 Å^3
• 极化表面积: 102.06 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: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.21
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 5