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

• ChemBase编号: 394233
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(CC1CC1)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(CC1CCCO1)CC1CC1)C
• InChI: InChI=1S/C21H27FN2O3/c1-14-19(13-24(11-15-5-6-15)12-17-4-3-9-26-17)23-21(27-14)16-7-8-18(22)20(10-16)25-2/h7-8,10,15,17H,3-6,9,11-13H2,1-2H3
• InChIKey: YDZRRCOGLAZVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclopropylmethyl)({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclopropylmethyl){[2-(4-fluoro-3-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): 0.84592575
• LogD (pH = 7.4): 2.6135604
• Log P: 3.3465345
• 摩尔折射率: 111.9155 cm^3
• 极化性: 39.703945 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: 3.67
• LOG S: -3.48
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7