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

• ChemBase编号: 355582
• 分子式: C24H26N2O3S
• 平均质量: 422.53984
• 单一同位素质量: 422.1664137
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCc2sccc2)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCc2cccs2)CCC(=O)N1
• InChI: InChI=1S/C24H26N2O3S/c1-29-21-9-8-17(19-6-2-3-7-20(19)21)15-24(13-11-23(28)26-24)12-10-22(27)25-16-18-5-4-14-30-18/h2-9,14H,10-13,15-16H2,1H3,(H,25,27)(H,26,28)
• InChIKey: PQLDWOUKKRRNEG-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-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.217088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3066113
• LogD (pH = 7.4): 3.3066115
• Log P: 3.3066115
• 摩尔折射率: 117.8591 cm^3
• 极化性: 46.852562 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -3.7
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7