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

• ChemBase编号: 494255
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O3/c1-4-23(13-17-20-7-9-22(17)3)18(25)11-16-19(26)21-8-10-24(16)12-15-6-5-14(2)27-15/h5-7,9,16H,4,8,10-13H2,1-3H3,(H,21,26)
• InChIKey: PPXBIBJVSMQZBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5088472
• LogD (pH = 7.4): -0.3135444
• Log P: -0.27534223
• 摩尔折射率: 101.6604 cm^3
• 极化性: 38.792465 Å^3
• 极化表面积: 83.61 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: 1
• Log P: -0.81
• LOG S: -2.54
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 7