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

• ChemBase编号: 479876
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(N(C(=O)C)C)CC1
• Canonical SMILES: CC(=O)N(C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O2/c1-12-17(11-25-8-7-16(10-25)24(3)13(2)26)23-18(27-12)14-5-4-6-15(9-14)19(20,21)22/h4-6,9,16H,7-8,10-11H2,1-3H3
• InChIKey: OPYJMTNYAIJHRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41380382
• LogD (pH = 7.4): 1.9699692
• Log P: 2.2339265
• 摩尔折射率: 105.8698 cm^3
• 极化性: 36.13928 Å^3
• 极化表面积: 49.58 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: 2.6
• LOG S: -4.2
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4