N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 783529
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nc2c(s1)cccc2)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N4O2S/c26-20-12-16(14-25(20)13-15-7-10-22-11-8-15)21(27)23-9-3-6-19-24-17-4-1-2-5-18(17)28-19/h1-2,4-5,7-8,10-11,16H,3,6,9,12-14H2,(H,23,27)
• InChIKey: WFWKRZREIVVHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.22481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.300083
• LogD (pH = 7.4): 1.4081714
• Log P: 1.4097923
• 摩尔折射率: 106.8798 cm^3
• 极化性: 42.5757 Å^3
• 极化表面积: 75.19 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: 1.1
• LOG S: -1.72
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7