N-methyl-2-(2-methylfuran-3-amido)-N-[2-(4-methylphenoxy)ethyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 350086
• 分子式: C24H25N3O5S
• 平均质量: 467.5374
• 单一同位素质量: 467.15149192
• SMILES: c12c(nc(NC(=O)c3c(occ3)C)s1)CC(C(=O)N(CCOc1ccc(cc1)C)C)CC2=O
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C24H25N3O5S/c1-14-4-6-17(7-5-14)32-11-9-27(3)23(30)16-12-19-21(20(28)13-16)33-24(25-19)26-22(29)18-8-10-31-15(18)2/h4-8,10,16H,9,11-13H2,1-3H3,(H,25,26,29)
• InChIKey: CTRJKWXKPUGAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methylfuran-3-amido)-N-[2-(4-methylphenoxy)ethyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-methyl-2-(2-methylfuran-3-amido)-N-[2-(4-methylphenoxy)ethyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-methyl-2-[(2-methyl-3-furoyl)amino]-N-[2-(4-methylphenoxy)ethyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.546863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0828357
• LogD (pH = 7.4): 3.0825453
• Log P: 3.0828395
• 摩尔折射率: 125.0142 cm^3
• 极化性: 46.75977 Å^3
• 极化表面积: 101.74 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: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.68
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7