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

• ChemBase编号: 370279
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CC1CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN(CC1CCCO1)CC1CCC1)C
• InChI: InChI=1S/C23H32N2O3/c1-3-26-22-12-5-4-11-20(22)23-24-21(17(2)28-23)16-25(14-18-8-6-9-18)15-19-10-7-13-27-19/h4-5,11-12,18-19H,3,6-10,13-16H2,1-2H3
• InChIKey: LLTKNXXQDZBPHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3819208
• LogD (pH = 7.4): 3.1559808
• Log P: 4.005209
• 摩尔折射率: 121.0487 cm^3
• 极化性: 43.72903 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.96
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7