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

• ChemBase编号: 568395
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C18H23N3O2S/c1-12-16(11-21-9-7-13(8-10-21)17(19)22)20-18(23-12)14-3-5-15(24-2)6-4-14/h3-6,13H,7-11H2,1-2H3,(H2,19,22)
• InChIKey: GAONSZWOHNFQQI-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-4-carboxamide
• IUPAC传统名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-4-carboxamide
• 别名: 1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.030535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23641454
• LogD (pH = 7.4): 1.4981027
• Log P: 2.0567226
• 摩尔折射率: 108.0022 cm^3
• 极化性: 38.12517 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.63
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5