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

• ChemBase编号: 405958
• 分子式: C25H31N5O4S
• 平均质量: 497.60974
• 单一同位素质量: 497.2096755
• SMILES: c12c(nc(NC(=O)c3c(c(ccc3)C)C)s1)CC(C(=O)N1CCN(CC(=O)N(C)C)CC1)CC2=O
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C25H31N5O4S/c1-15-6-5-7-18(16(15)2)23(33)27-25-26-19-12-17(13-20(31)22(19)35-25)24(34)30-10-8-29(9-11-30)14-21(32)28(3)4/h5-7,17H,8-14H2,1-4H3,(H,26,27,33)
• InChIKey: WGLHLENCORWCAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.167384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4487203
• LogD (pH = 7.4): 1.5760193
• Log P: 1.5779169
• 摩尔折射率: 135.5904 cm^3
• 极化性: 50.814163 Å^3
• 极化表面积: 102.92 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: 2.22
• LOG S: -2.86
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 5