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

• ChemBase编号: 352503
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(CC1OCCC1)CC1CCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C21H27ClN2O2/c1-15-20(23-21(26-15)17-7-3-8-18(22)11-17)14-24(12-16-5-2-6-16)13-19-9-4-10-25-19/h3,7-8,11,16,19H,2,4-6,9-10,12-14H2,1H3
• InChIKey: UVRJCSIZLXDRCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7757089
• LogD (pH = 7.4): 3.5498397
• Log P: 4.410117
• 摩尔折射率: 114.6417 cm^3
• 极化性: 41.22662 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: 4.91
• LOG S: -4.23
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7