2-(2-fluoro-4-methoxyphenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole

• ChemBase编号: 561114
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)COC)c1c(cc(cc1)OC)F
• Canonical SMILES: COCC1CCN(C1)Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C18H23FN2O3/c1-12-17(10-21-7-6-13(9-21)11-22-2)20-18(24-12)15-5-4-14(23-3)8-16(15)19/h4-5,8,13H,6-7,9-11H2,1-3H3
• InChIKey: SWWZAYFEWZCNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methoxyphenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-4-methoxyphenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(2-fluoro-4-methoxyphenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.51050425
• LogD (pH = 7.4): 1.2630785
• Log P: 2.166143
• 摩尔折射率: 100.3125 cm^3
• 极化性: 34.920025 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.39
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6