3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}-N-(2-fluorophenyl)propanamide

• ChemBase编号: 725221
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(cc2c(OCCO2)cc1)C(N(CCC(=O)Nc1c(F)cccc1)C)C
• Canonical SMILES: O=C(Nc1ccccc1F)CCN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C20H23FN2O3/c1-14(15-7-8-18-19(13-15)26-12-11-25-18)23(2)10-9-20(24)22-17-6-4-3-5-16(17)21/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)
• InChIKey: CPCSWTNBMGXXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}-N-(2-fluorophenyl)propanamide
• 别名: 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino]-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.939247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.010389446
• LogD (pH = 7.4): 1.6273749
• Log P: 3.13635
• 摩尔折射率: 99.2546 cm^3
• 极化性: 37.664295 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.7
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6