3-(2,5-dioxoimidazolidin-4-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 537512
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H26N4O4/c1-12-2-3-14(26-12)11-22-8-6-13(7-9-22)10-19-16(23)5-4-15-17(24)21-18(25)20-15/h2-3,13,15H,4-11H2,1H3,(H,19,23)(H2,20,21,24,25)
• InChIKey: YJHWEEAAKODBRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.670187
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2381449
• LogD (pH = 7.4): -1.4929404
• Log P: -0.5575345
• 摩尔折射率: 95.4716 cm^3
• 极化性: 36.665714 Å^3
• 极化表面积: 103.68 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: 3
• Log P: -0.49
• LOG S: -2.73
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 7