6-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,3-benzothiazole

• ChemBase编号: 664635
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cc3scnc3cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc2c(c1)scn2
• InChI: InChI=1S/C17H18N4O2S/c1-10(2)15-19-16(23-20-15)13-4-3-7-21(13)17(22)11-5-6-12-14(8-11)24-9-18-12/h5-6,8-10,13H,3-4,7H2,1-2H3
• InChIKey: JPKWEUGKYZGRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,3-benzothiazole
• IUPAC传统名: 6-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,3-benzothiazole
• 别名: 6-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2452724
• LogD (pH = 7.4): 3.2453508
• Log P: 3.2453518
• 摩尔折射率: 91.6683 cm^3
• 极化性: 35.26528 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.27
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3