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

• ChemBase编号: 787093
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(onc1CC1CC1)CN(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-22(11-17-20-16(21-23-17)9-13-7-8-13)10-15-12-24-18(19-15)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
• InChIKey: XUUWTYNKIFNVFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6736848
• LogD (pH = 7.4): 3.828795
• Log P: 3.8311787
• 摩尔折射率: 105.5429 cm^3
• 极化性: 36.68507 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.24
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7