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

• ChemBase编号: 347725
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(OC)ccc1)OC)Cc1oc(cc1)C
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C21H27N3O5/c1-14-7-8-16(29-14)13-24-10-9-22-21(26)17(24)11-19(25)23-12-15-5-4-6-18(27-2)20(15)28-3/h4-8,17H,9-13H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: MFYPFHFXNZBTFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.368193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.023852307
• LogD (pH = 7.4): 0.63052034
• Log P: 0.65045875
• 摩尔折射率: 107.763 cm^3
• 极化性: 41.570423 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: 2.15
• LOG S: -1.27
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6