2-[(methylcarbamoyl)methyl]-N-[3-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 790617
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: N1(C(=O)Nc2cc(SC)ccc2)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C15H20N4O3S/c1-16-13(20)9-12-14(21)17-6-7-19(12)15(22)18-10-4-3-5-11(8-10)23-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,16,20)(H,17,21)(H,18,22)
• InChIKey: XQQBBMKDDNNOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(methylcarbamoyl)methyl]-N-[3-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-[(methylcarbamoyl)methyl]-N-[3-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 2-[2-(methylamino)-2-oxoethyl]-N-[3-(methylthio)phenyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.014877
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.0198575
• LogD (pH = 7.4): 0.019856533
• Log P: 0.01985752
• 摩尔折射率: 90.2327 cm^3
• 极化性: 34.017906 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -1.22
• LOG S: -1.92
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4