5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 437138
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc3c(c2)cccc3)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C27H29N3O3/c1-27(25(31)30(26(32)28-27)22-14-18-6-2-3-7-19(18)15-22)21-10-12-29(13-11-21)17-23-16-20-8-4-5-9-24(20)33-23/h2-9,16,21-22H,10-15,17H2,1H3,(H,28,32)
• InChIKey: ACRUXTXGDBUXKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.457426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7748473
• LogD (pH = 7.4): 2.4704976
• Log P: 3.8219721
• 摩尔折射率: 126.3491 cm^3
• 极化性: 49.99691 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.37
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4