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

• ChemBase编号: 516091
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1nccn1C)Cc1ccc(o1)C
• InChI: InChI=1S/C20H29N5O3/c1-14(2)25(13-18-21-7-9-23(18)4)19(26)11-17-20(27)22-8-10-24(17)12-16-6-5-15(3)28-16/h5-7,9,14,17H,8,10-13H2,1-4H3,(H,22,27)
• InChIKey: JIMPIJBFNSJSGZ-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.41
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.052519
• LogD (pH = 7.4): 0.10525317
• Log P: 0.1412328
• 摩尔折射率: 106.0792 cm^3
• 极化性: 40.627144 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
• Acid pKa: 13.839855
• 质子受体: 4