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

• ChemBase编号: 491114
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)CCN1CCCC1
• InChI: InChI=1S/C20H32N4O3/c1-3-23(13-12-22-9-4-5-10-22)19(25)14-18-20(26)21-8-11-24(18)15-17-7-6-16(2)27-17/h6-7,18H,3-5,8-15H2,1-2H3,(H,21,26)
• InChIKey: LNNNZBZGTUYFHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.900565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.457129
• LogD (pH = 7.4): -1.0889105
• Log P: 0.24625416
• 摩尔折射率: 105.4294 cm^3
• 极化性: 40.605167 Å^3
• 极化表面积: 69.03 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: 1
• Log P: 2.86
• LOG S: -0.24
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 7