N,N-diethyl-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-amine

• ChemBase编号: 600689
• 分子式: C20H26F3N3O
• 平均质量: 381.4351496
• 单一同位素质量: 381.20279713
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C20H26F3N3O/c1-4-26(5-2)17-9-10-25(12-17)13-18-14(3)27-19(24-18)15-7-6-8-16(11-15)20(21,22)23/h6-8,11,17H,4-5,9-10,12-13H2,1-3H3
• InChIKey: OHJFEVXRUIGKMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21564835
• LogD (pH = 7.4): 1.1544836
• Log P: 3.7206483
• 摩尔折射率: 111.0958 cm^3
• 极化性: 38.203266 Å^3
• 极化表面积: 32.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.54
• 极化表面积: 32.51 Å^2