2-(2-hydroxyethyl)-N-[2-methyl-4-(propylcarbamoyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 481837
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1c(cc(C(=O)NCCC)cc1)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCNC(=O)C1CCO
• InChI: InChI=1S/C18H26N4O4/c1-3-7-19-16(24)13-4-5-14(12(2)11-13)21-18(26)22-9-8-20-17(25)15(22)6-10-23/h4-5,11,15,23H,3,6-10H2,1-2H3,(H,19,24)(H,20,25)(H,21,26)
• InChIKey: VZDWRFZWPDLPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-N-[2-methyl-4-(propylcarbamoyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-(2-hydroxyethyl)-N-[2-methyl-4-(propylcarbamoyl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 2-(2-hydroxyethyl)-N-{2-methyl-4-[(propylamino)carbonyl]phenyl}-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.82272
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.096836396
• LogD (pH = 7.4): 0.09683516
• Log P: 0.09683671
• 摩尔折射率: 99.4175 cm^3
• 极化性: 36.838097 Å^3
• 极化表面积: 110.77 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: 4
• 质子供体: 4
• Log P: -1.0
• LOG S: -2.3
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 6