2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-fluorobenzamide

• ChemBase编号: 744303
• 分子式: C17H16FNO2
• 平均质量: 285.3128432
• 单一同位素质量: 285.11650698
• SMILES: c1(c(CC2Cc3c(OC2)cccc3)cccc1F)C(=O)N
• Canonical SMILES: NC(=O)c1c(cccc1F)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H16FNO2/c18-14-6-3-5-13(16(14)17(19)20)9-11-8-12-4-1-2-7-15(12)21-10-11/h1-7,11H,8-10H2,(H2,19,20)
• InChIKey: AWTGIGKKAPMABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-fluorobenzamide
• IUPAC传统名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-fluorobenzamide
• 别名: 2-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.090667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2367194
• LogD (pH = 7.4): 3.2367203
• Log P: 3.2367194
• 摩尔折射率: 78.8942 cm^3
• 极化性: 29.579844 Å^3
• 极化表面积: 52.32 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: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.01
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3