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

• ChemBase编号: 819939
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: C(c1nc(nc(c1)C)CNC(=O)CC1c2c(CC1)cccc2)(F)(F)F
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c1-11-8-15(18(19,20)21)24-16(23-11)10-22-17(25)9-13-7-6-12-4-2-3-5-14(12)13/h2-5,8,13H,6-7,9-10H2,1H3,(H,22,25)
• InChIKey: CRBNUEKCONVDBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5523937
• LogD (pH = 7.4): 3.5523813
• Log P: 3.552401
• 摩尔折射率: 87.4539 cm^3
• 极化性: 32.422535 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.27
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5