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

• ChemBase编号: 662479
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(CC1CC1)CCC
• Canonical SMILES: CCCN(Cc1nc(oc1C)c1ccc(cc1)SC)CC1CC1
• InChI: InChI=1S/C19H26N2OS/c1-4-11-21(12-15-5-6-15)13-18-14(2)22-19(20-18)16-7-9-17(23-3)10-8-16/h7-10,15H,4-6,11-13H2,1-3H3
• InChIKey: FEIMGANPMNAEMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3926044
• LogD (pH = 7.4): 3.0832179
• Log P: 4.4504623
• 摩尔折射率: 109.0127 cm^3
• 极化性: 38.784157 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -3.62
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5