N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 745577
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(sc2c1ccc(C(=O)NCCC1N(C(=O)CC1)CCN(C)C)c2)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2ccc3c(c2)sc(n3)C)CCC1=O)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-21-16-6-4-14(12-17(16)26-13)19(25)20-9-8-15-5-7-18(24)23(15)11-10-22(2)3/h4,6,12,15H,5,7-11H2,1-3H3,(H,20,25)
• InChIKey: QYCXWCIDFXFIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.67699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9331007
• LogD (pH = 7.4): -0.17716172
• Log P: 0.921766
• 摩尔折射率: 103.2848 cm^3
• 极化性: 40.63974 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.65
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7