3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 355116
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C29H31N3O4/c1-2-3-17-32-27(34)29(30-28(32)35,16-13-21-9-5-4-6-10-21)23-14-18-31(19-15-23)26(33)25-20-22-11-7-8-12-24(22)36-25/h4-12,23,25H,13-20H2,1H3,(H,30,35)
• InChIKey: BKSGOPSLOWFREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.258377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0666347
• LogD (pH = 7.4): 4.066576
• Log P: 4.0666356
• 摩尔折射率: 136.2597 cm^3
• 极化性: 52.250397 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.63
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7