N-(2-methyl-1-{2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 698636
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-16(2,19-14(23)11-5-4-8-25-11)15(24)20-7-6-18-13(22)10(20)9-12(21)17-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,21)(H,18,22)(H,19,23)
• InChIKey: WZAIDGJONBCRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-methyl-1-{2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide
• 别名: N-(1,1-dimethyl-2-{2-[2-(methylamino)-2-oxoethyl]-3-oxopiperazin-1-yl}-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.28

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.526618
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8527559
• LogD (pH = 7.4): -0.8527562
• Log P: -0.8527559
• 摩尔折射率: 91.9131 cm^3
• 极化性: 35.143536 Å^3
• 极化表面积: 107.61 Å^2