3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase编号: 351875
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(noc1CCC(=O)NCc1nc2c(s1)CCCC2)c1ccccc1
• Canonical SMILES: O=C(NCc1nc2c(s1)CCCC2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c24-16(20-12-18-21-14-8-4-5-9-15(14)26-18)10-11-17-22-19(23-25-17)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,20,24)
• InChIKey: UOULWDHVJSORNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.32654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5447834
• LogD (pH = 7.4): 3.5451925
• Log P: 3.5451982
• 摩尔折射率: 110.2826 cm^3
• 极化性: 38.1516 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 4.03
• LOG S: -5.33
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6