1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3-carbonitrile

• ChemBase编号: 786527
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C18H21N3OS/c1-13-17(12-21-9-3-4-14(10-19)11-21)20-18(22-13)15-5-7-16(23-2)8-6-15/h5-8,14H,3-4,9,11-12H2,1-2H3
• InChIKey: KZYVNMSTRBCFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3-carbonitrile
• IUPAC传统名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3-carbonitrile
• 别名: 1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6659071
• LogD (pH = 7.4): 3.0689638
• Log P: 3.0775216
• 摩尔折射率: 105.0053 cm^3
• 极化性: 36.763023 Å^3
• 极化表面积: 53.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.52
• 极化表面积: 53.06 Å^2
• 可自由旋转的化学键: 4