N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-fluorobenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 517113
• 分子式: C21H25FN4O3S
• 平均质量: 432.5116032
• 单一同位素质量: 432.1631399
• SMILES: c12c(nc(s1)NC(=O)c1cc(F)ccc1)CC(C(=O)N(CCN(C)C)CC)CC2=O
• Canonical SMILES: CCN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1)F)CCN(C)C
• InChI: InChI=1S/C21H25FN4O3S/c1-4-26(9-8-25(2)3)20(29)14-11-16-18(17(27)12-14)30-21(23-16)24-19(28)13-6-5-7-15(22)10-13/h5-7,10,14H,4,8-9,11-12H2,1-3H3,(H,23,24,28)
• InChIKey: RGLDPCZVCALOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-fluorobenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-fluorobenzamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-2-[(3-fluorobenzoyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.0442915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13923733
• LogD (pH = 7.4): 1.5830733
• Log P: 2.1037161
• 摩尔折射率: 114.7418 cm^3
• 极化性: 42.806984 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 2.72
• LOG S: -2.95
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5