N-(1,3-benzothiazol-2-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 478670
• 分子式: C20H21N3O2S2
• 平均质量: 399.52964
• 单一同位素质量: 399.10751893
• SMILES: n1c(sc2c1cccc2)CNC(=O)CCC1(NC(=O)CC1)Cc1cscc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cscc1)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3O2S2/c24-17(21-12-19-22-15-3-1-2-4-16(15)27-19)5-8-20(9-6-18(25)23-20)11-14-7-10-26-13-14/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,21,24)(H,23,25)
• InChIKey: PBZDQAXMKIFYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.423652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5557075
• LogD (pH = 7.4): 2.555758
• Log P: 2.555759
• 摩尔折射率: 105.5593 cm^3
• 极化性: 42.134224 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.23
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7