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

• ChemBase编号: 329232
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CC1CCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN(CC1CCCO1)CC1CCC1)C
• InChI: InChI=1S/C22H29FN2O3/c1-15-21(24-22(28-15)19-9-8-17(26-2)11-20(19)23)14-25(12-16-5-3-6-16)13-18-7-4-10-27-18/h8-9,11,16,18H,3-7,10,12-14H2,1-2H3
• InChIKey: NYBMEPRQRJELTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclobutylmethyl)({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclobutylmethyl)({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclobutylmethyl){[2-(2-fluoro-4-methoxyphenyl)-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): 1.1705416
• LogD (pH = 7.4): 2.9445708
• Log P: 3.7911031
• 摩尔折射率: 116.5165 cm^3
• 极化性: 41.546074 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: 4.43
• LOG S: -3.67
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7