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

• ChemBase编号: 837014
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-11-15(10-23-6-5-12(8-21)9-23)22-16(24-11)13-3-2-4-14(7-13)17(18,19)20/h2-4,7,12H,5-6,8-10,21H2,1H3
• InChIKey: HOGAHLMEZCKWSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5376184
• LogD (pH = 7.4): -0.5496499
• Log P: 2.3089526
• 摩尔折射率: 96.5129 cm^3
• 极化性: 32.71881 Å^3
• 极化表面积: 55.29 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: 1
• Log P: 2.86
• LOG S: -3.11
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4