4-ethyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 478697
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC1c1onc(n1)c1ccccc1)N
• InChI: InChI=1S/C18H19N5O2S/c1-2-12-14(26-18(19)20-12)17(24)23-10-6-9-13(23)16-21-15(22-25-16)11-7-4-3-5-8-11/h3-5,7-8,13H,2,6,9-10H2,1H3,(H2,19,20)
• InChIKey: ALYNVOFCWLVWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.798754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3524244
• LogD (pH = 7.4): 3.3543847
• Log P: 3.3544097
• 摩尔折射率: 110.5675 cm^3
• 极化性: 37.347294 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.31
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4