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

• ChemBase编号: 587909
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-17(13-22-9-11-23(12-10-22)19(24)21(2)3)20-18(25-14)15-5-7-16(26-4)8-6-15/h5-8H,9-13H2,1-4H3
• InChIKey: AQBRVQUDXHOVSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4812217
• LogD (pH = 7.4): 1.9668133
• Log P: 1.9783751
• 摩尔折射率: 116.5895 cm^3
• 极化性: 41.103233 Å^3
• 极化表面积: 52.82 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: 3.07
• LOG S: -4.55
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4