5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 373192
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)C)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H33N3O4/c1-3-10-22(20(26)25(21(27)23-22)15-18-5-4-13-28-18)17-8-11-24(12-9-17)14-19-7-6-16(2)29-19/h6-7,17-18H,3-5,8-15H2,1-2H3,(H,23,27)
• InChIKey: LKVGJXKBUZYIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.292346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46918067
• LogD (pH = 7.4): 1.3005602
• Log P: 2.2755458
• 摩尔折射率: 110.2034 cm^3
• 极化性: 42.74108 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.38
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5