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

• ChemBase编号: 459501
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(CC1OCCC1)CC1CCC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN(CC1CCCO1)CC1CCC1)C
• InChI: InChI=1S/C23H32N2O3/c1-16-12-19(9-10-22(16)26-3)23-24-21(17(2)28-23)15-25(13-18-6-4-7-18)14-20-8-5-11-27-20/h9-10,12,18,20H,4-8,11,13-15H2,1-3H3
• InChIKey: PWCDQOZEFNDQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclobutylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclobutylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclobutylmethyl){[2-(4-methoxy-3-methylphenyl)-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): 1.5231075
• LogD (pH = 7.4): 3.2972422
• Log P: 4.1618223
• 摩尔折射率: 121.3413 cm^3
• 极化性: 43.645023 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.15
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7