N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 697198
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: N(C(=O)c1cc2scnc2cc1)(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2c(c1)scn2)Cc1ccncc1
• InChI: InChI=1S/C19H18N4O2S/c24-18-4-2-15(22-18)11-23(10-13-5-7-20-8-6-13)19(25)14-1-3-16-17(9-14)26-12-21-16/h1,3,5-9,12,15H,2,4,10-11H2,(H,22,24)/t15-/m0/s1
• InChIKey: BHSFRDKIIVOLAL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
• 别名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.681012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1172241
• LogD (pH = 7.4): 1.2252771
• Log P: 1.2268977
• 摩尔折射率: 98.4153 cm^3
• 极化性: 38.68461 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: -1.21
• LOG S: -0.85
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5