N-[2-methyl-5-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 816824
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(NC(=O)C3CCCC3)c(cc2)C)CCN1
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C1CCCC1)C)NCCN1CCNC1=O
• InChI: InChI=1S/C19H27N5O3/c1-13-6-7-15(12-16(13)23-17(25)14-4-2-3-5-14)22-18(26)20-8-10-24-11-9-21-19(24)27/h6-7,12,14H,2-5,8-11H2,1H3,(H,21,27)(H,23,25)(H2,20,22,26)
• InChIKey: DKZDMMRBKXICEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[2-methyl-5-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{2-methyl-5-[({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.253253
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.4852965
• LogD (pH = 7.4): 1.4852959
• Log P: 1.4852965
• 摩尔折射率: 104.8945 cm^3
• 极化性: 38.650055 Å^3
• 极化表面积: 102.57 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: 4
• Log P: 2.15
• LOG S: -3.76
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 6