3-fluoro-N-(1-hydroxybutan-2-yl)-2-methoxy-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 439716
• 分子式: C17H20FNO3S
• 平均质量: 337.4090032
• 单一同位素质量: 337.11479273
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1OC)F)Cc1cscc1)CO
• InChI: InChI=1S/C17H20FNO3S/c1-3-13(10-20)19(9-12-7-8-23-11-12)17(21)14-5-4-6-15(18)16(14)22-2/h4-8,11,13,20H,3,9-10H2,1-2H3
• InChIKey: PHFHVKJJJVOZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1-hydroxybutan-2-yl)-2-methoxy-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 3-fluoro-N-(1-hydroxybutan-2-yl)-2-methoxy-N-(thiophen-3-ylmethyl)benzamide
• 别名: 3-fluoro-N-[1-(hydroxymethyl)propyl]-2-methoxy-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.093753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0101793
• LogD (pH = 7.4): 3.0101793
• Log P: 3.0101793
• 摩尔折射率: 88.5629 cm^3
• 极化性: 33.47285 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.24
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7