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

• ChemBase编号: 752652
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CC1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H25N5O3/c1-25-17-5-3-2-4-16(17)24-19(25)6-8-22-20(27)12-18-21(28)23-9-10-26(18)13-15-7-11-29-14-15/h2-5,7,11,14,18H,6,8-10,12-13H2,1H3,(H,22,27)(H,23,28)
• InChIKey: ZEPRRQNFCQUYHD-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-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.625964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08088405
• LogD (pH = 7.4): 0.6488819
• Log P: 0.6663523
• 摩尔折射率: 107.643 cm^3
• 极化性: 42.64936 Å^3
• 极化表面积: 92.4 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: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.85
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7