3-(2-amino-1,3-thiazol-4-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 496517
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCc2nc(sc2)N)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCc1csc(n1)N
• InChI: InChI=1S/C18H19N5O2S/c19-18-20-13(11-26-18)8-9-15(24)23-10-4-7-14(23)17-21-16(22-25-17)12-5-2-1-3-6-12/h1-3,5-6,11,14H,4,7-10H2,(H2,19,20)
• InChIKey: DPJXOSJMEFCMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 4-{3-oxo-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]propyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6957998
• LogD (pH = 7.4): 2.7566576
• Log P: 2.757494
• 摩尔折射率: 109.7936 cm^3
• 极化性: 37.619205 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.75
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5