2-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-methoxy-4H-pyran-4-one

• ChemBase编号: 503357
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C16H17NO4/c1-20-16-10-21-12(6-14(16)18)8-17-7-11-4-2-3-5-13(11)15(19)9-17/h2-6,10,15,19H,7-9H2,1H3
• InChIKey: BLGQVGVVBUKHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methoxypyran-4-one
• 别名: 2-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.053654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07108476
• LogD (pH = 7.4): 1.1077514
• Log P: 1.1664573
• 摩尔折射率: 80.8734 cm^3
• 极化性: 30.403631 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -0.35
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3