3-chloro-4-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-benzothiophene-2-carboxamide

• ChemBase编号: 730286
• 分子式: C16H17ClFNO3S
• 平均质量: 357.8274832
• 单一同位素质量: 357.06017031
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C16H17ClFNO3S/c17-13-12-10(18)2-1-3-11(12)23-14(13)15(21)19-8-16(9-20)4-6-22-7-5-16/h1-3,20H,4-9H2,(H,19,21)
• InChIKey: JZTFRENTQLNJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.388844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3217895
• LogD (pH = 7.4): 2.3217893
• Log P: 2.3217895
• 摩尔折射率: 87.6448 cm^3
• 极化性: 34.482586 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 2.68
• LOG S: -4.1
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4