N-[2-(2-chloro-6-fluorophenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 582452
• 分子式: C19H19ClFNO3
• 平均质量: 363.8104632
• 单一同位素质量: 363.10374937
• SMILES: C1(C(=O)NCCc2c(Cl)cccc2F)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H19ClFNO3/c1-24-17-7-2-4-12-10-13(11-25-18(12)17)19(23)22-9-8-14-15(20)5-3-6-16(14)21/h2-7,13H,8-11H2,1H3,(H,22,23)
• InChIKey: MAFZEZMRMHVIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0254345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6976268
• LogD (pH = 7.4): 3.6976268
• Log P: 3.6976268
• 摩尔折射率: 94.0886 cm^3
• 极化性: 36.22177 Å^3
• 极化表面积: 47.56 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: 3.13
• LOG S: -4.53
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5