3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 620170
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C20H21NO4/c1-13-5-2-3-6-15(13)20(24)9-10-21(12-20)19(23)14-11-25-17-8-4-7-16(22)18(14)17/h2-3,5-6,11,24H,4,7-10,12H2,1H3
• InChIKey: IJXQMPHPBKRRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 13.641961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9032193
• LogD (pH = 7.4): 1.9032191
• Log P: 1.9032193
• 摩尔折射率: 94.1457 cm^3
• 极化性: 35.35377 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.74
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 2