3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxan-4-ylmethyl)propanamide

• ChemBase编号: 328705
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCC2CCOCC2)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCC2CCOCC2)CCC(=O)N1
• InChI: InChI=1S/C25H32N2O4/c1-30-22-7-6-19(20-4-2-3-5-21(20)22)16-25(13-9-24(29)27-25)12-8-23(28)26-17-18-10-14-31-15-11-18/h2-7,18H,8-17H2,1H3,(H,26,28)(H,27,29)
• InChIKey: XWXHRJYJOLVRHC-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-(oxan-4-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxan-4-ylmethyl)propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.381205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0910435
• LogD (pH = 7.4): 2.0910437
• Log P: 2.091044
• 摩尔折射率: 119.6501 cm^3
• 极化性: 47.781677 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.87
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7