3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide

• ChemBase编号: 364458
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(nocc1)C(N(C(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N(C(c2nocc2)C)C)CCC(=O)N1
• InChI: InChI=1S/C25H29N3O4/c1-17(21-12-15-32-27-21)28(2)24(30)11-14-25(13-10-23(29)26-25)16-18-8-9-22(31-3)20-7-5-4-6-19(18)20/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3,(H,26,29)
• InChIKey: CPUVGYLYDHQHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.953173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6321874
• LogD (pH = 7.4): 2.6321876
• Log P: 2.6321876
• 摩尔折射率: 121.2796 cm^3
• 极化性: 47.86459 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.78
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7