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

• ChemBase编号: 818590
• 分子式: C21H20F3N3O3
• 平均质量: 419.3970096
• 单一同位素质量: 419.14567618
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H20F3N3O3/c1-27(11-16-13-28-17-7-2-3-8-18(17)29-16)12-20-25-19(26-30-20)10-14-5-4-6-15(9-14)21(22,23)24/h2-9,16H,10-13H2,1H3
• InChIKey: OTXNYMAEFXHVEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6617546
• LogD (pH = 7.4): 4.355764
• Log P: 4.378188
• 摩尔折射率: 104.5804 cm^3
• 极化性: 38.851677 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.43
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6