N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 390387
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(sc2c1cccc2)CCNC(=O)C1CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H24N4O2S/c1-21(2)9-10-22-12-13(11-17(22)23)18(24)19-8-7-16-20-14-5-3-4-6-15(14)25-16/h3-6,13H,7-12H2,1-2H3,(H,19,24)
• InChIKey: VOOCIIYEAHOCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.510242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2218003
• LogD (pH = 7.4): -0.46638787
• Log P: 0.632975
• 摩尔折射率: 97.6882 cm^3
• 极化性: 39.094566 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: 0.83
• LOG S: -2.54
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7