5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 356175
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 493.21321958
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)CC1CC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CC1)(Cc1ccccc1Cl)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H32ClN3O3/c29-24-4-2-1-3-22(24)16-28(26(33)32(27(34)30-28)18-19-5-6-19)23-9-12-31(13-10-23)17-20-7-8-25-21(15-20)11-14-35-25/h1-4,7-8,15,19,23H,5-6,9-14,16-18H2,(H,30,34)
• InChIKey: LUUQXMPEHJFZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(cyclopropylmethyl)-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.860467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7052155
• LogD (pH = 7.4): 3.4615123
• Log P: 4.553223
• 摩尔折射率: 136.4217 cm^3
• 极化性: 52.880486 Å^3
• 极化表面积: 61.88 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: 4.97
• LOG S: -5.68
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7