2-{[(2-fluorophenyl)methyl](methyl)amino}-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 630380
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: O1c2c(CC(C1)CNC(=O)CN(Cc1c(F)cccc1)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CN(Cc1ccccc1F)C
• InChI: InChI=1S/C21H25FN2O3/c1-24(12-17-6-3-4-8-18(17)22)13-20(25)23-11-15-10-16-7-5-9-19(26-2)21(16)27-14-15/h3-9,15H,10-14H2,1-2H3,(H,23,25)
• InChIKey: RZINGOVYSZTLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: N~2~-(2-fluorobenzyl)-N~1~-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 14.695248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7795066
• LogD (pH = 7.4): 2.5544534
• Log P: 2.5828497
• 摩尔折射率: 102.5558 cm^3
• 极化性: 39.512424 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.79
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7