2-(furan-2-amido)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 745848
• 分子式: C24H21N5O5S
• 平均质量: 491.51904
• 单一同位素质量: 491.1263398
• SMILES: c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)NCc1cn(nc1)c1cc(OC)ccc1)CC2=O
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1
• InChI: InChI=1S/C24H21N5O5S/c1-33-17-5-2-4-16(10-17)29-13-14(12-26-29)11-25-22(31)15-8-18-21(19(30)9-15)35-24(27-18)28-23(32)20-6-3-7-34-20/h2-7,10,12-13,15H,8-9,11H2,1H3,(H,25,31)(H,27,28,32)
• InChIKey: DRNGGFKMKPLPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-amido)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(furan-2-amido)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-(2-furoylamino)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5899725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0746877
• LogD (pH = 7.4): 2.0720966
• Log P: 2.0747526
• 摩尔折射率: 128.6894 cm^3
• 极化性: 48.475605 Å^3
• 极化表面积: 128.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.28
• LOG S: -5.24
• 极化表面积: 128.35 Å^2
• 可自由旋转的化学键: 6