4-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 455082
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C2N(CC3=Cc4c(OC3)c(OC)ccc4)CCC2)c(onc1C)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H24N2O3/c1-13-19(14(2)25-21-13)17-7-5-9-22(17)11-15-10-16-6-4-8-18(23-3)20(16)24-12-15/h4,6,8,10,17H,5,7,9,11-12H2,1-3H3
• InChIKey: WLISTCUVYZHPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• 别名: 4-{1-[(8-methoxy-2H-chromen-3-yl)methyl]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): -0.03376778
• LogD (pH = 7.4): 1.7400924
• Log P: 2.5758975
• 摩尔折射率: 98.6481 cm^3
• 极化性: 37.254704 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: 2.96
• LOG S: -3.21
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4