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

• ChemBase编号: 361728
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCCOC(C)C)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCCOC(C)C)CCC(=O)N1
• InChI: InChI=1S/C24H32N2O4/c1-17(2)30-15-14-25-22(27)10-12-24(13-11-23(28)26-24)16-18-8-9-21(29-3)20-7-5-4-6-19(18)20/h4-9,17H,10-16H2,1-3H3,(H,25,27)(H,26,28)
• InChIKey: DKMGUWGDHOFVSK-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-[2-(propan-2-yloxy)ethyl]propanamide
• IUPAC传统名: N-(2-isopropoxyethyl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-(2-isopropoxyethyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.2004175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3956642
• LogD (pH = 7.4): 2.3956645
• Log P: 2.3956645
• 摩尔折射率: 116.5675 cm^3
• 极化性: 46.6697 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.2
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8