7-oxo-N-[phenyl(pyridin-4-yl)methyl]-2-(2-phenylacetamido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 729736
• 分子式: C28H24N4O3S
• 平均质量: 496.58016
• 单一同位素质量: 496.15691165
• SMILES: c12c(nc(s1)NC(=O)Cc1ccccc1)CC(C(=O)NC(c1ccncc1)c1ccccc1)CC2=O
• Canonical SMILES: O=C(Nc1nc2c(s1)C(=O)CC(C2)C(=O)NC(c1ccncc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H24N4O3S/c33-23-17-21(27(35)32-25(19-9-5-2-6-10-19)20-11-13-29-14-12-20)16-22-26(23)36-28(30-22)31-24(34)15-18-7-3-1-4-8-18/h1-14,21,25H,15-17H2,(H,32,35)(H,30,31,34)
• InChIKey: GYZXZGNHESFQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxo-N-[phenyl(pyridin-4-yl)methyl]-2-(2-phenylacetamido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 7-oxo-N-[phenyl(pyridin-4-yl)methyl]-2-(2-phenylacetamido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 7-oxo-2-[(phenylacetyl)amino]-N-[phenyl(4-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.615055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5268042
• LogD (pH = 7.4): 3.631278
• Log P: 3.633092
• 摩尔折射率: 137.6509 cm^3
• 极化性: 52.47404 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -6.25
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7