[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 753451
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: c1(nc(c(o1)C)CN(C(c1cc2c(OCCO2)cc1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C22H23FN2O3/c1-14(16-8-9-20-21(12-16)27-11-10-26-20)25(3)13-19-15(2)28-22(24-19)17-6-4-5-7-18(17)23/h4-9,12,14H,10-11,13H2,1-3H3
• InChIKey: HNMNHPLEWVWGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.15368
• LogD (pH = 7.4): 3.70208
• Log P: 3.95922
• 摩尔折射率: 115.2444 cm^3
• 极化性: 40.79593 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.88
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5