4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 550709
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C2N(Cc3cc4c(OCCO4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H22N2O3/c1-12-18(13(2)23-19-12)15-4-3-7-20(15)11-14-5-6-16-17(10-14)22-9-8-21-16/h5-6,10,15H,3-4,7-9,11H2,1-2H3
• InChIKey: LKBQFSREGZEGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13382924
• LogD (pH = 7.4): 1.6278988
• Log P: 2.3132896
• 摩尔折射率: 88.5651 cm^3
• 极化性: 33.74111 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.8
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3