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

• ChemBase编号: 447464
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C18H25N3O2S/c1-13-17(12-21-9-10-22-15(11-21)7-8-19)20-18(23-13)14-3-5-16(24-2)6-4-14/h3-6,15H,7-12,19H2,1-2H3
• InChIKey: KTVJPKDALYGDGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0079587
• LogD (pH = 7.4): -0.69360906
• Log P: 1.8947971
• 摩尔折射率: 109.358 cm^3
• 极化性: 39.138744 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.57
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6