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

• ChemBase编号: 651245
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1sccc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCc1cccs1
• InChI: InChI=1S/C18H23N3O3S/c1-13-4-5-14(24-13)12-21-9-8-20-18(23)16(21)11-17(22)19-7-6-15-3-2-10-25-15/h2-5,10,16H,6-9,11-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: BKKIFCFUNZVDFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.665565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4776447
• LogD (pH = 7.4): 1.1465223
• Log P: 1.1673439
• 摩尔折射率: 96.5919 cm^3
• 极化性: 37.03183 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.16
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7