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

• ChemBase编号: 495744
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: c1(nc(on1)CN(Cc1nc(sc1)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C22H22N4OS/c1-16-23-19(15-28-16)13-26(2)14-20-24-22(25-27-20)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15,21H,13-14H2,1-2H3
• InChIKey: WQJOEFYEUNRQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(2-methyl-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): 4.4868603
• LogD (pH = 7.4): 4.579737
• Log P: 4.5810595
• 摩尔折射率: 112.2991 cm^3
• 极化性: 42.548603 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: 3.44
• LOG S: -4.23
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7