3-(oxolan-2-ylmethyl)-5-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione

• ChemBase编号: 384139
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(OCC=C)ccc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1cccc(c1)OCC=C
• InChI: InChI=1S/C26H35N3O5/c1-3-12-26(24(31)29(25(32)27-26)18-22-9-6-16-34-22)20-10-13-28(14-11-20)23(30)19-7-5-8-21(17-19)33-15-4-2/h4-5,7-8,17,20,22H,2-3,6,9-16,18H2,1H3,(H,27,32)
• InChIKey: XCHBFIUQPDCHLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.24637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9459112
• LogD (pH = 7.4): 2.9458508
• Log P: 2.9459121
• 摩尔折射率: 128.6178 cm^3
• 极化性: 49.538555 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -6.02
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7