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

• ChemBase编号: 567737
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(nc2c(s1)cccc2)CN(C(=O)CC1N(Cc2oc(cc2)C)CCNC1=O)C
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H24N4O3S/c1-14-7-8-15(28-14)12-25-10-9-22-21(27)17(25)11-20(26)24(2)13-19-23-16-5-3-4-6-18(16)29-19/h3-8,17H,9-13H2,1-2H3,(H,22,27)
• InChIKey: ZPYMNQBRMAYUBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.514448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7628626
• LogD (pH = 7.4): 1.3848205
• Log P: 1.4028697
• 摩尔折射率: 110.131 cm^3
• 极化性: 43.642456 Å^3
• 极化表面积: 78.68 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -1.48
• 极化表面积: 78.68 Å^2