4-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 318307
• 分子式: C18H20FNO2S
• 平均质量: 333.4203032
• 单一同位素质量: 333.11987811
• SMILES: C(=O)(N(Cc1cscc1)CC1OCCC1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C18H20FNO2S/c1-13-9-15(19)4-5-17(13)18(21)20(10-14-6-8-23-12-14)11-16-3-2-7-22-16/h4-6,8-9,12,16H,2-3,7,10-11H2,1H3
• InChIKey: AOMMIMVIDQUDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 4-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: 4-fluoro-2-methyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8508656
• LogD (pH = 7.4): 3.8508656
• Log P: 3.8508656
• 摩尔折射率: 90.1605 cm^3
• 极化性: 33.869865 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.95
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5