5-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 402122
• 分子式: C18H20ClFN2O2S
• 平均质量: 382.8800032
• 单一同位素质量: 382.09180479
• SMILES: c1(CN2C(c3sc(C(=O)NC)cc3)CCC2)c(c(ccc1F)OC)Cl
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1c(F)ccc(c1Cl)OC
• InChI: InChI=1S/C18H20ClFN2O2S/c1-21-18(23)16-8-7-15(25-16)13-4-3-9-22(13)10-11-12(20)5-6-14(24-2)17(11)19/h5-8,13H,3-4,9-10H2,1-2H3,(H,21,23)
• InChIKey: BZOVSBLGWDMSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-[1-(2-chloro-6-fluoro-3-methoxybenzyl)-2-pyrrolidinyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.845417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8400722
• LogD (pH = 7.4): 3.769606
• Log P: 3.8133926
• 摩尔折射率: 98.558 cm^3
• 极化性: 37.418938 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5