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

• ChemBase编号: 384196
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C26H29N3O5/c30-20-9-4-10-21-22(20)19(16-34-21)23(31)29-14-11-18(12-15-29)26(24(32)27-25(33)28-26)13-5-8-17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2,(H2,27,28,32,33)
• InChIKey: BOSNCGTUEDHLDU-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-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.135662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5206492
• LogD (pH = 7.4): 2.5198708
• Log P: 2.5206592
• 摩尔折射率: 125.3501 cm^3
• 极化性: 47.51275 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -5.46
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6