2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

• ChemBase编号: 559971
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CC1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H26N4O3/c1-16-12-18-4-2-3-5-19(18)26(16)10-8-23-21(27)13-20-22(28)24-7-9-25(20)14-17-6-11-29-15-17/h2-6,11-12,15,20H,7-10,13-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: PKGPUTRTOPFLMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-methylindol-1-yl)ethyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.718746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8734825
• LogD (pH = 7.4): 1.4307784
• Log P: 1.445486
• 摩尔折射率: 110.4187 cm^3
• 极化性: 43.53302 Å^3
• 极化表面积: 79.51 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: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -2.37
• 极化表面积: 79.51 Å^2
• 可自由旋转的化学键: 7