N-(2,3-dihydro-1H-inden-2-yl)-2,4-difluoro-3-methoxy-N-methylbenzamide

• ChemBase编号: 775282
• 分子式: C18H17F2NO2
• 平均质量: 317.3298864
• 单一同位素质量: 317.12273523
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H17F2NO2/c1-21(13-9-11-5-3-4-6-12(11)10-13)18(22)14-7-8-15(19)17(23-2)16(14)20/h3-8,13H,9-10H2,1-2H3
• InChIKey: HEFVKHMOWBNWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2,4-difluoro-3-methoxy-N-methylbenzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2,4-difluoro-3-methoxy-N-methylbenzamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2,4-difluoro-3-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5117607
• LogD (pH = 7.4): 3.5117607
• Log P: 3.5117607
• 摩尔折射率: 84.1732 cm^3
• 极化性: 31.2737 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.16
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3