3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]propanamide

• ChemBase编号: 379110
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: [nH]1c(n[nH]c1=O)CN(C(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N(Cc2n[nH]c(=O)[nH]2)C)CCC(=O)N1
• InChI: InChI=1S/C23H27N5O4/c1-28(14-19-24-22(31)27-26-19)21(30)10-12-23(11-9-20(29)25-23)13-15-7-8-18(32-2)17-6-4-3-5-16(15)17/h3-8H,9-14H2,1-2H3,(H,25,29)(H2,24,26,27,31)
• InChIKey: UGJNHFXVFDORBK-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-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.410708
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0339105
• LogD (pH = 7.4): 0.9971476
• Log P: 1.0344037
• 摩尔折射率: 117.8598 cm^3
• 极化性: 46.487553 Å^3
• 极化表面积: 112.13 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: 3
• Log P: 1.03
• LOG S: -2.28
• 极化表面积: 120.18 Å^2
• 可自由旋转的化学键: 7