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

• ChemBase编号: 608594
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc2c(c1)non2)C)Cc1ccc(o1)C
• InChI: InChI=1S/C20H23N5O4/c1-13-3-5-15(28-13)12-25-8-7-21-20(27)18(25)10-19(26)24(2)11-14-4-6-16-17(9-14)23-29-22-16/h3-6,9,18H,7-8,10-12H2,1-2H3,(H,21,27)
• InChIKey: WXMMIWFPLBUMKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.774249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1838248
• LogD (pH = 7.4): 0.5166261
• Log P: 0.5395
• 摩尔折射率: 105.8101 cm^3
• 极化性: 41.009907 Å^3
• 极化表面积: 104.71 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: 7
• 质子供体: 1
• Log P: 2.3
• LOG S: -0.49
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 6