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

• ChemBase编号: 661620
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(onc(c1)C)C1N(CC2=Cc3c(OC2)c(OC)ccc3)CCC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C19H22N2O3/c1-13-9-18(24-20-13)16-6-4-8-21(16)11-14-10-15-5-3-7-17(22-2)19(15)23-12-14/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3
• InChIKey: AECXIIGAQXGMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• IUPAC传统名: 5-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• 别名: 5-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3-methylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.002192676
• LogD (pH = 7.4): 1.733532
• Log P: 2.2963374
• 摩尔折射率: 93.3759 cm^3
• 极化性: 35.491997 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: 2.85
• LOG S: -3.01
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4