2-fluoro-6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide

• ChemBase编号: 408790
• 分子式: C19H20FNO4
• 平均质量: 345.3648032
• 单一同位素质量: 345.13763635
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)c(F)cccc1OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1c(F)cccc1OC
• InChI: InChI=1S/C19H20FNO4/c1-23-14-7-6-13-8-12(11-25-17(13)9-14)10-21-19(22)18-15(20)4-3-5-16(18)24-2/h3-7,9,12H,8,10-11H2,1-2H3,(H,21,22)
• InChIKey: PEXCRGUSCMDEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• IUPAC传统名: 2-fluoro-6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• 别名: 2-fluoro-6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.533429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6633813
• LogD (pH = 7.4): 2.6633785
• Log P: 2.6633813
• 摩尔折射率: 91.6479 cm^3
• 极化性: 34.80704 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5