7-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-4-methyl-2H-chromen-2-one

• ChemBase编号: 373569
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1c(F)cccc1)CCOC)C
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H22FNO3/c1-15-11-21(24)26-20-12-16(7-8-18(15)20)13-23(9-10-25-2)14-17-5-3-4-6-19(17)22/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: ITLCGHLYFXULSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-4-methylchromen-2-one
• 别名: 7-{[(2-fluorobenzyl)(2-methoxyethyl)amino]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2129333
• LogD (pH = 7.4): 3.6587698
• Log P: 3.8443506
• 摩尔折射率: 100.2458 cm^3
• 极化性: 38.203125 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.71
• LOG S: -3.95
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7