2-(6-chloro-2H-1,3-benzodioxol-5-yl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole

• ChemBase编号: 489532
• 分子式: C22H20ClFN2O3
• 平均质量: 414.8572032
• 单一同位素质量: 414.11464841
• SMILES: c1(nc(c(o1)C)CN1C(c2ccc(cc2)F)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H20ClFN2O3/c1-13-18(11-26-8-2-3-19(26)14-4-6-15(24)7-5-14)25-22(29-13)16-9-20-21(10-17(16)23)28-12-27-20/h4-7,9-10,19H,2-3,8,11-12H2,1H3
• InChIKey: XZSGHXVHVQGRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(6-chloro-1,3-benzodioxol-5-yl)-4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]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): 2.786327
• LogD (pH = 7.4): 4.399473
• Log P: 4.7223554
• 摩尔折射率: 117.6511 cm^3
• 极化性: 41.975815 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.94
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4