2-fluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 494782
• 分子式: C18H19FN2O5S
• 平均质量: 394.4172632
• 单一同位素质量: 394.09987094
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)c(cc1)F)N
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C18H19FN2O5S/c1-25-16-4-2-3-12-7-11(10-26-17(12)16)9-21-18(22)14-8-13(27(20,23)24)5-6-15(14)19/h2-6,8,11H,7,9-10H2,1H3,(H,21,22)(H2,20,23,24)
• InChIKey: KDAHYGJXXMLPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4270492
• LogD (pH = 7.4): 1.4243803
• Log P: 1.4270834
• 摩尔折射率: 97.3426 cm^3
• 极化性: 37.654957 Å^3
• 极化表面积: 107.72 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.53
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 5