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

• ChemBase编号: 589249
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C17H23N3OS/c1-12-16(11-20-8-7-13(9-18)10-20)19-17(21-12)14-3-5-15(22-2)6-4-14/h3-6,13H,7-11,18H2,1-2H3
• InChIKey: FPGRTFFIMRSRIA-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)pyrrolidin-3-yl]methanamine
• IUPAC传统名: [1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-yl]methanamine
• 别名: 1-[1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8099926
• LogD (pH = 7.4): -0.8104003
• Log P: 2.0593212
• 摩尔折射率: 103.2981 cm^3
• 极化性: 36.616825 Å^3
• 极化表面积: 55.29 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: 2.65
• LOG S: -2.77
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 5