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

• ChemBase编号: 780895
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(OC)ccc1)OC)Cc1cocc1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C20H25N3O5/c1-26-17-5-3-4-15(19(17)27-2)11-22-18(24)10-16-20(25)21-7-8-23(16)12-14-6-9-28-13-14/h3-6,9,13,16H,7-8,10-12H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: WEATYAOATRTUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(2,3-dimethoxybenzyl)-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.270962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.026597781
• LogD (pH = 7.4): 0.51682854
• Log P: 0.5308963
• 摩尔折射率: 102.7358 cm^3
• 极化性: 39.80936 Å^3
• 极化表面积: 93.04 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: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -0.21
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6