3-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 623910
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(c2nc3c(o2)cccc3)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCC(CC2)c2nc3c(o2)cccc3)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C28H29N3O5/c1-35-21-10-6-19(7-11-21)28(17-25(33)31(27(28)34)20-8-9-20)16-24(32)30-14-12-18(13-15-30)26-29-22-4-2-3-5-23(22)36-26/h2-7,10-11,18,20H,8-9,12-17H2,1H3
• InChIKey: YIODPGSSUDOXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2750244
• LogD (pH = 7.4): 2.2750251
• Log P: 2.2750251
• 摩尔折射率: 130.807 cm^3
• 极化性: 52.02585 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -5.7
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5