N-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 862104
• 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)CN1CC(NC(=O)C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C18H23N3O2S/c1-12-17(11-21-9-8-15(10-21)19-13(2)22)20-18(23-12)14-4-6-16(24-3)7-5-14/h4-7,15H,8-11H2,1-3H3,(H,19,22)
• InChIKey: WODYTQNJGZUDIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.267059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.118725136
• LogD (pH = 7.4): 1.5712279
• Log P: 1.7606193
• 摩尔折射率: 107.7583 cm^3
• 极化性: 38.12517 Å^3
• 极化表面积: 58.37 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: 2.09
• LOG S: -3.5
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5