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

• ChemBase编号: 628164
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN(Cc1onc(n1)C1CC1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-16(20-19(24-12)14-6-8-15(26-3)9-7-14)10-23(2)11-17-21-18(22-25-17)13-4-5-13/h6-9,13H,4-5,10-11H2,1-3H3
• InChIKey: HCNPZWOGVVZRCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.645324
• LogD (pH = 7.4): 3.8660622
• Log P: 3.8697462
• 摩尔折射率: 114.3774 cm^3
• 极化性: 39.699936 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.69
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7