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

• ChemBase编号: 516481
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: CN(C(=O)CC1N(Cc2ccc(o2)C)CCNC1=O)CCO
• InChI: InChI=1S/C15H23N3O4/c1-11-3-4-12(22-11)10-18-6-5-16-15(21)13(18)9-14(20)17(2)7-8-19/h3-4,13,19H,5-10H2,1-2H3,(H,16,21)
• InChIKey: WFVWBIMWXZDFQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9522649
• LogD (pH = 7.4): -1.2482169
• Log P: -1.2250978
• 摩尔折射率: 81.413 cm^3
• 极化性: 31.27359 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.53
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6