5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 540022
• 分子式: C27H35N3O3S
• 平均质量: 481.6501
• 单一同位素质量: 481.239913
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(OCC3)cc2)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C27H35N3O3S/c1-19(2)17-27(25(31)30(26(32)28-27)13-9-23-4-3-15-34-23)22-7-11-29(12-8-22)18-20-5-6-24-21(16-20)10-14-33-24/h3-6,15-16,19,22H,7-14,17-18H2,1-2H3,(H,28,32)
• InChIKey: DOBICLLYJHDPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-5-isobutyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.535236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8370725
• LogD (pH = 7.4): 3.592215
• Log P: 4.692401
• 摩尔折射率: 135.0974 cm^3
• 极化性: 52.235046 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7