4-(2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 538197
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C18H26N4O4/c1-14-3-4-15(26-14)12-22-8-5-19-18(25)16(22)11-17(24)21-7-2-6-20(13-23)9-10-21/h3-4,13,16H,2,5-12H2,1H3,(H,19,25)
• InChIKey: ISOIJIGAZVBHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-(2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepane-1-carbaldehyde
• 别名: 4-({1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetyl)-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 13.814861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.131414
• LogD (pH = 7.4): -1.4700722
• Log P: -1.4497209
• 摩尔折射率: 95.8169 cm^3
• 极化性: 36.665714 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: 0.37
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 4