N-{2-[2-(trifluoromethyl)phenyl]ethyl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 626206
• 分子式: C19H18F3NO
• 平均质量: 333.3475296
• 单一同位素质量: 333.13404886
• SMILES: C(c1c(CCNC(=O)C2c3c(CC2)cccc3)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F3NO/c20-19(21,22)17-8-4-2-6-14(17)11-12-23-18(24)16-10-9-13-5-1-3-7-15(13)16/h1-8,16H,9-12H2,(H,23,24)
• InChIKey: DCEDPGBTMWGGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0793705
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.511392
• LogD (pH = 7.4): 4.511392
• Log P: 4.511392
• 摩尔折射率: 87.2393 cm^3
• 极化性: 32.417374 Å^3
• 极化表面积: 29.1 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: 1
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.98
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5