3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(pyridin-3-yloxy)propyl]propanamide

• ChemBase编号: 770875
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCC(Oc2cnccc2)C)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C23H29N3O3/c1-17-5-7-19(8-6-17)14-23(12-10-22(28)26-23)11-9-21(27)25-15-18(2)29-20-4-3-13-24-16-20/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: HXBQBYLWBAZZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(3-pyridinyloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.138673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.126003
• LogD (pH = 7.4): 2.1928837
• Log P: 2.193825
• 摩尔折射率: 111.2985 cm^3
• 极化性: 43.4109 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.14
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9