5-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 734754
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC(C2(C(=O)N(C(=O)N2)CCc2ncccc2)CCC)CC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C27H32N4O5/c1-2-12-27(25(34)31(26(35)29-27)16-11-19-6-3-4-13-28-19)18-9-14-30(15-10-18)24(33)20-17-36-22-8-5-7-21(32)23(20)22/h3-4,6,13,17-18H,2,5,7-12,14-16H2,1H3,(H,29,35)
• InChIKey: SBPMPCVKOZDDAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-4-piperidinyl}-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.7664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9473157
• LogD (pH = 7.4): 1.9904792
• Log P: 1.9912479
• 摩尔折射率: 132.1837 cm^3
• 极化性: 50.38397 Å^3
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.92
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5