5-ethyl-5-[1-(furan-3-ylmethyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 359896
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cocc2)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C24H31N3O4/c1-3-24(20-9-12-26(13-10-20)16-19-11-15-31-17-19)22(28)27(23(29)25-24)14-8-18-4-6-21(30-2)7-5-18/h4-7,11,15,17,20H,3,8-10,12-14,16H2,1-2H3,(H,25,29)
• InChIKey: KVCZDBYQKGSSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(furan-3-ylmethyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(furan-3-ylmethyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(3-furylmethyl)-4-piperidinyl]-3-[2-(4-methoxyphenyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.179185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56605166
• LogD (pH = 7.4): 2.338987
• Log P: 3.1482887
• 摩尔折射率: 118.1513 cm^3
• 极化性: 45.73579 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.99
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6