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

• ChemBase编号: 686061
• 分子式: C18H17F2NO3
• 平均质量: 333.3292864
• 单一同位素质量: 333.11764985
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)c(F)cccc1F
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C18H17F2NO3/c1-23-13-6-5-12-7-11(10-24-16(12)8-13)9-21-18(22)17-14(19)3-2-4-15(17)20/h2-6,8,11H,7,9-10H2,1H3,(H,21,22)
• InChIKey: YVKFRTJESLZYDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7158575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9637542
• LogD (pH = 7.4): 2.9637358
• Log P: 2.9637544
• 摩尔折射率: 85.4011 cm^3
• 极化性: 31.998993 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: 2.3
• LOG S: -3.6
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4