N-[(4-methoxyphenyl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 571023
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(cc1)OC)Cc1oc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C20H25N3O4/c1-14-3-6-17(27-14)13-23-10-9-21-20(25)18(23)11-19(24)22-12-15-4-7-16(26-2)8-5-15/h3-8,18H,9-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: NZASORHSIKPOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(4-methoxybenzyl)-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.694204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09631865
• LogD (pH = 7.4): 0.7859748
• Log P: 0.80813
• 摩尔折射率: 101.2998 cm^3
• 极化性: 39.032295 Å^3
• 极化表面积: 83.81 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: 2.41
• LOG S: -1.62
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6