5-methyl-5-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 475318
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2oc(cc2)Oc2ccccc2)CC1)C
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)N1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C20H21N3O5/c1-20(18(25)21-19(26)22-20)13-9-11-23(12-10-13)17(24)15-7-8-16(28-15)27-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H2,21,22,25,26)
• InChIKey: KIHCAPIODVFRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-[1-(5-phenoxy-2-furoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.101538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4127915
• LogD (pH = 7.4): 1.4119494
• Log P: 1.4128022
• 摩尔折射率: 98.6005 cm^3
• 极化性: 37.983772 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -4.18
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4