5-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 358023
• 分子式: C26H38N4O4
• 平均质量: 470.60432
• 单一同位素质量: 470.28930572
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C26H38N4O4/c1-18(2)9-12-26(24(32)30(25(33)27-26)16-15-28(3)4)20-10-13-29(14-11-20)23(31)22-17-19-7-5-6-8-21(19)34-22/h5-8,18,20,22H,9-17H2,1-4H3,(H,27,33)
• InChIKey: MLQPYRRXSNZYMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.24
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.275256
• LogD (pH = 7.4): 1.4719105
• Log P: 2.6185508
• 摩尔折射率: 130.2524 cm^3
• 极化性: 50.813225 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.521168
• 质子受体: 5