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

• ChemBase编号: 864737
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCc2nc3ccccc3c(=O)[nH]2)CCC(=O)N1
• InChI: InChI=1S/C28H28N4O4/c1-36-23-11-10-18(19-6-2-3-7-20(19)23)16-28(15-13-26(34)32-28)14-12-25(33)29-17-24-30-22-9-5-4-8-21(22)27(35)31-24/h2-11H,12-17H2,1H3,(H,29,33)(H,32,34)(H,30,31,35)
• InChIKey: IGRQZYSSHCEMEL-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-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.653225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1435602
• LogD (pH = 7.4): 2.1419358
• Log P: 2.1440265
• 摩尔折射率: 137.1874 cm^3
• 极化性: 52.85456 Å^3
• 极化表面积: 108.89 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: 1.87
• LOG S: -3.68
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 7