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

• ChemBase编号: 789816
• 分子式: C23H23F3N2O3
• 平均质量: 432.4355296
• 单一同位素质量: 432.16607727
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O3/c1-14(16-7-8-20-21(12-16)30-10-9-29-20)28(3)13-19-15(2)31-22(27-19)17-5-4-6-18(11-17)23(24,25)26/h4-8,11-12,14H,9-10,13H2,1-3H3
• InChIKey: ITBHFUODFCAARB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8688893
• LogD (pH = 7.4): 4.4278727
• Log P: 4.6943665
• 摩尔折射率: 121.0017 cm^3
• 极化性: 42.13468 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.33
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5