3-chloro-N-ethyl-4-fluoro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 593526
• 分子式: C15H15ClFNO3S
• 平均质量: 343.8009032
• 单一同位素质量: 343.04452025
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1Cl)c(F)ccc2)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C15H15ClFNO3S/c1-2-18(9-6-21-7-10(9)19)15(20)14-13(16)12-8(17)4-3-5-11(12)22-14/h3-5,9-10,19H,2,6-7H2,1H3/t9-,10-/m0/s1
• InChIKey: WLEZXMJMIPLMAC-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-ethyl-4-fluoro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-ethyl-4-fluoro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-ethyl-4-fluoro-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.725799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5941887
• LogD (pH = 7.4): 2.5941885
• Log P: 2.5941887
• 摩尔折射率: 82.531 cm^3
• 极化性: 32.656563 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.44
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3