2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 453976
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1ncccc1C)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCNc1ncccc1C
• InChI: InChI=1S/C19H25N5O3/c1-14-3-2-5-21-18(14)22-7-6-20-17(25)11-16-19(26)23-8-9-24(16)12-15-4-10-27-13-15/h2-5,10,13,16H,6-9,11-12H2,1H3,(H,20,25)(H,21,22)(H,23,26)
• InChIKey: QSPMBBYGGAZBTO-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-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.498801
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5383837
• LogD (pH = 7.4): 0.101285525
• Log P: 0.2864712
• 摩尔折射率: 102.6774 cm^3
• 极化性: 38.61167 Å^3
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.21
• LOG S: -3.04
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 8