N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 586345
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cscc1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C18H23N3O3S/c1-13-3-4-15(24-13)11-21-7-6-19-18(23)16(21)9-17(22)20(2)10-14-5-8-25-12-14/h3-5,8,12,16H,6-7,9-11H2,1-2H3,(H,19,23)
• InChIKey: MTCPKPQSBRQOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-methyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 极化性: 37.028866 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.756555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2542374
• LogD (pH = 7.4): 0.947525
• Log P: 0.96991926
• 摩尔折射率: 96.8391 cm^3

Provided by Chembridge

• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -1.05