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

• ChemBase编号: 343906
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C17H23N3O2S/c1-12-16(11-20-7-8-21-14(9-18)10-20)19-17(22-12)13-3-5-15(23-2)6-4-13/h3-6,14H,7-11,18H2,1-2H3
• InChIKey: NSRAKDPHNSFZNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2842832
• LogD (pH = 7.4): -0.17238589
• Log P: 1.8348374
• 摩尔折射率: 104.4926 cm^3
• 极化性: 37.29567 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.28
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5