methyl({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 441716
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C21H21N5O2S/c1-14-18(23-21(27-14)16-4-6-17(29-3)7-5-16)12-26(2)13-19-24-20(25-28-19)15-8-10-22-11-9-15/h4-11H,12-13H2,1-3H3
• InChIKey: RXXDMAJWTSHNHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2936363
• LogD (pH = 7.4): 3.7535732
• Log P: 3.7641215
• 摩尔折射率: 135.608 cm^3
• 极化性: 44.364914 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.59
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6