5-fluoro-N-(3-hydroxypropyl)-2-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 863685
• 分子式: C17H20FNO3S
• 平均质量: 337.4090032
• 单一同位素质量: 337.11479273
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCO)c(ccc(c1)F)OC
• Canonical SMILES: OCCCN(C(=O)c1cc(F)ccc1OC)Cc1ccc(s1)C
• InChI: InChI=1S/C17H20FNO3S/c1-12-4-6-14(23-12)11-19(8-3-9-20)17(21)15-10-13(18)5-7-16(15)22-2/h4-7,10,20H,3,8-9,11H2,1-2H3
• InChIKey: SKODRWGAQMNHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-(3-hydroxypropyl)-2-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 5-fluoro-N-(3-hydroxypropyl)-2-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 5-fluoro-N-(3-hydroxypropyl)-2-methoxy-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9093418
• LogD (pH = 7.4): 2.909342
• Log P: 2.909342
• 摩尔折射率: 89.3259 cm^3
• 极化性: 33.3983 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: 3.18
• LOG S: -4.38
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7