N,N-dimethyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 545746
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2sc(nc2)N(C)C)CCC1
• Canonical SMILES: CN(c1ncc(s1)CN1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H21N5OS/c1-22(2)18-19-11-14(25-18)12-23-10-6-9-15(23)17-20-16(21-24-17)13-7-4-3-5-8-13/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3
• InChIKey: SRXCTSRIZQNGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6525223
• LogD (pH = 7.4): 4.023064
• Log P: 4.1709633
• 摩尔折射率: 110.7482 cm^3
• 极化性: 37.904804 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 2.24
• LOG S: -2.7
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5