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

• ChemBase编号: 595746
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H22F3N3O/c1-12-16(11-24-8-7-15(10-24)23(2)3)22-17(25-12)13-5-4-6-14(9-13)18(19,20)21/h4-6,9,15H,7-8,10-11H2,1-3H3
• InChIKey: GDQUEWRNFUFJPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40334344
• LogD (pH = 7.4): 0.9403565
• Log P: 3.0070324
• 摩尔折射率: 101.5986 cm^3
• 极化性: 34.545338 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.42
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4