4-{[(3-hydroxy-3-phenylpropyl)(methyl)amino]methyl}-6,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 401317
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(C)cc2C)CCC(c1ccccc1)O
• InChI: InChI=1S/C22H25NO3/c1-15-11-16(2)22-19(12-15)18(13-21(25)26-22)14-23(3)10-9-20(24)17-7-5-4-6-8-17/h4-8,11-13,20,24H,9-10,14H2,1-3H3
• InChIKey: ZRJPMBZFHNBUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-hydroxy-3-phenylpropyl)(methyl)amino]methyl}-6,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-{[(3-hydroxy-3-phenylpropyl)(methyl)amino]methyl}-6,8-dimethylchromen-2-one
• 别名: 4-{[(3-hydroxy-3-phenylpropyl)(methyl)amino]methyl}-6,8-dimethyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 14.443496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0898497
• LogD (pH = 7.4): 2.8635254
• Log P: 3.6916702
• 摩尔折射率: 104.855 cm^3
• 极化性: 40.179493 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.85
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6