2-{[(4-fluorophenyl)methyl](methyl)amino}-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 828966
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN2O3/c1-24(12-15-3-6-18(22)7-4-15)13-21(25)23-11-16-9-17-5-8-19(26-2)10-20(17)27-14-16/h3-8,10,16H,9,11-14H2,1-2H3,(H,23,25)
• InChIKey: FOFJDPJUJHXNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: N~2~-(4-fluorobenzyl)-N~1~-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~2~-methylglycinamide

理论计算性质

Provided by Chembridge

• Log P: 3.35
• LOG S: -4.78
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 102.5558 cm^3
• 极化性: 39.51106 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
• Acid pKa: 14.684823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0595514
• LogD (pH = 7.4): 2.4331362
• Log P: 2.5828497