3-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 622501
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C19H19NO4/c1-11-17(18-14(21)7-4-8-16(18)24-11)19(23)20-9-12-5-2-3-6-13(12)15(22)10-20/h2-3,5-6,15,22H,4,7-10H2,1H3
• InChIKey: GCRWJZZPKJSVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-(4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 13.998499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.528383
• LogD (pH = 7.4): 1.528383
• Log P: 1.5283831
• 摩尔折射率: 90.0228 cm^3
• 极化性: 33.51584 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.16
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 1