(cyclopropylmethyl)({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 695075
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: n1c(oc(c1CN(CC1CC1)CC1OCCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN(CC1CCCO1)CC1CC1)c1cccs1
• InChI: InChI=1S/C18H24N2O2S/c1-13-16(19-18(22-13)17-5-3-9-23-17)12-20(10-14-6-7-14)11-15-4-2-8-21-15/h3,5,9,14-15H,2,4,6-8,10-12H2,1H3
• InChIKey: COCLUJQMLGASDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclopropylmethyl)({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclopropylmethyl){[5-methyl-2-(2-thienyl)-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): 0.6645138
• LogD (pH = 7.4): 2.4294531
• Log P: 3.1386518
• 摩尔折射率: 102.1258 cm^3
• 极化性: 36.197353 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.17
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7