N-(2,3-dihydro-1H-inden-4-yl)-5-[({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 315063
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(noc1CNCc1sc(nc1)Nc1c2c(CCC2)ccc1)COC
• Canonical SMILES: COCc1noc(n1)CNCc1cnc(s1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C18H21N5O2S/c1-24-11-16-22-17(25-23-16)10-19-8-13-9-20-18(26-13)21-15-7-3-5-12-4-2-6-14(12)15/h3,5,7,9,19H,2,4,6,8,10-11H2,1H3,(H,20,21)
• InChIKey: BYDMLXBIFMZILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-5-[({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-5-[({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-5-[({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 13.520004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7256634
• LogD (pH = 7.4): 3.1765273
• Log P: 3.1867523
• 摩尔折射率: 100.7727 cm^3
• 极化性: 37.79547 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.34
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 8