4-chloro-2-fluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide

• ChemBase编号: 387866
• 分子式: C18H17ClFNO3
• 平均质量: 349.7838832
• 单一同位素质量: 349.08809931
• SMILES: c1(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)c(cc(cc1)Cl)F
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C18H17ClFNO3/c1-23-16-4-2-3-12-7-11(10-24-17(12)16)9-21-18(22)14-6-5-13(19)8-15(14)20/h2-6,8,11H,7,9-10H2,1H3,(H,21,22)
• InChIKey: PCGFJEVVNNPPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-fluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• IUPAC传统名: 4-chloro-2-fluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• 别名: 4-chloro-2-fluoro-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.052127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4250972
• LogD (pH = 7.4): 3.4250963
• Log P: 3.4250972
• 摩尔折射率: 89.9895 cm^3
• 极化性: 34.186836 Å^3
• 极化表面积: 47.56 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: 1
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4