5-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 323070
• 分子式: C27H30FN3O5
• 平均质量: 495.5426032
• 单一同位素质量: 495.2169493
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C27H30FN3O5/c1-35-15-14-31-25(33)27(29-26(31)34,17-18-6-8-21(28)9-7-18)20-10-12-30(13-11-20)24(32)23-16-19-4-2-3-5-22(19)36-23/h2-9,20,23H,10-17H2,1H3,(H,29,34)
• InChIKey: ZKIMYOIBQHRUCV-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]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-5-(4-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.637018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.653277
• LogD (pH = 7.4): 2.6530313
• Log P: 2.6532803
• 摩尔折射率: 129.8376 cm^3
• 极化性: 50.079353 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 1.38
• LOG S: -4.08
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6