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

• ChemBase编号: 446785
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(CC1OCCC1)CCC
• Canonical SMILES: CCCN(Cc1nc(oc1C)c1ccc(c(c1)OC)F)CC1CCCO1
• InChI: InChI=1S/C20H27FN2O3/c1-4-9-23(12-16-6-5-10-25-16)13-18-14(2)26-20(22-18)15-7-8-17(21)19(11-15)24-3/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3
• InChIKey: DNDCGXVQHVKRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine
• IUPAC传统名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine
• 别名: N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.083438
• LogD (pH = 7.4): 2.8319523
• Log P: 3.4452875
• 摩尔折射率: 109.2461 cm^3
• 极化性: 38.588905 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: 3.75
• LOG S: -3.39
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5