3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 836845
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)c2c(oc1)CCCC2=O
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C18H20N2O4/c1-10-16(11(2)24-19-10)13-5-4-8-20(13)18(22)12-9-23-15-7-3-6-14(21)17(12)15/h9,13H,3-8H2,1-2H3
• InChIKey: RIVMQNSSZMHXQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.34
• 极化表面积: 76.55 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.03814
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3689305
• LogD (pH = 7.4): 1.3689703
• Log P: 1.3689709
• 摩尔折射率: 88.7504 cm^3
• 极化性: 32.540604 Å^3
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 2