N-{5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}-2-methylbutanamide

• ChemBase编号: 702595
• 分子式: C22H26N4O5S
• 平均质量: 458.53064
• 单一同位素质量: 458.16239095
• SMILES: c12c(nc(s1)NC(=O)C(CC)C)CC(C(=O)N1CCN(C(=O)c3occc3)CC1)CC2=O
• Canonical SMILES: CCC(C(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)N1CCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C22H26N4O5S/c1-3-13(2)19(28)24-22-23-15-11-14(12-16(27)18(15)32-22)20(29)25-6-8-26(9-7-25)21(30)17-5-4-10-31-17/h4-5,10,13-14H,3,6-9,11-12H2,1-2H3,(H,23,24,28)
• InChIKey: ZAIPHIYEASTZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}-2-methylbutanamide
• IUPAC传统名: N-{5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl}-2-methylbutanamide
• 别名: N-(5-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 10.640502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4079099
• LogD (pH = 7.4): 1.4076759
• Log P: 1.407913
• 摩尔折射率: 118.2723 cm^3
• 极化性: 44.378857 Å^3
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.98
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 4