(cyclobutylmethyl)({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 773065
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(CC1OCCC1)CC1CCC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN(CC1CCCO1)CC1CCC1)C
• InChI: InChI=1S/C22H30N2O2S/c1-16-21(23-22(26-16)18-8-10-20(27-2)11-9-18)15-24(13-17-5-3-6-17)14-19-7-4-12-25-19/h8-11,17,19H,3-7,12-15H2,1-2H3
• InChIKey: YLYOVPZKFYVOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclobutylmethyl)({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclobutylmethyl)({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: (cyclobutylmethyl)({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7979032
• LogD (pH = 7.4): 3.5720375
• Log P: 4.4342895
• 摩尔折射率: 122.5958 cm^3
• 极化性: 44.255814 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.41
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7