3-(1,3-benzothiazol-2-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 620534
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H20N4O2S/c1-11(2)17-19-14(20-23-17)10-21(3)16(22)9-8-15-18-12-6-4-5-7-13(12)24-15/h4-7,11H,8-10H2,1-3H3
• InChIKey: FOKKWZIXMPOHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide
• 别名: 3-(1,3-benzothiazol-2-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.15898
• LogD (pH = 7.4): 3.1590824
• Log P: 3.1590836
• 摩尔折射率: 92.4598 cm^3
• 极化性: 36.19538 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.69
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6