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

• ChemBase编号: 322216
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: n1c(c(sc1)CCCNC(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCCCc2scnc2C)CCC(=O)N1
• InChI: InChI=1S/C26H31N3O3S/c1-18-23(33-17-28-18)8-5-15-27-24(30)11-13-26(14-12-25(31)29-26)16-19-9-10-22(32-2)21-7-4-3-6-20(19)21/h3-4,6-7,9-10,17H,5,8,11-16H2,1-2H3,(H,27,30)(H,29,31)
• InChIKey: HVRSCKRXVKHUAR-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-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.191709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0492258
• LogD (pH = 7.4): 3.0495582
• Log P: 3.0495625
• 摩尔折射率: 130.0632 cm^3
• 极化性: 51.416035 Å^3
• 极化表面积: 80.32 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: 3.01
• LOG S: -4.28
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9