3-chloro-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide

• ChemBase编号: 715521
• 分子式: C17H15ClFN3O2S
• 平均质量: 379.8363032
• 单一同位素质量: 379.05575364
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C17H15ClFN3O2S/c1-9-8-10(2)22(17(24)21-9)7-6-20-16(23)15-14(18)13-11(19)4-3-5-12(13)25-15/h3-5,8H,6-7H2,1-2H3,(H,20,23)
• InChIKey: IQFHCWFQELZFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.38888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6666653
• LogD (pH = 7.4): 2.666665
• Log P: 2.6666656
• 摩尔折射率: 96.4806 cm^3
• 极化性: 36.69414 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.32
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4