2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase编号: 741951
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)CC1c2c(CC1)cccc2)(F)(F)F
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O/c1-12-10-16(19(20,21)22)25-17(24-12)8-9-23-18(26)11-14-7-6-13-4-2-3-5-15(13)14/h2-5,10,14H,6-9,11H2,1H3,(H,23,26)
• InChIKey: RLBGPLXJCXVNTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.937356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7431633
• LogD (pH = 7.4): 3.743181
• Log P: 3.7431815
• 摩尔折射率: 92.1533 cm^3
• 极化性: 34.244385 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.51
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6