3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]propanamide

• ChemBase编号: 353745
• 分子式: C25H27FN4O4
• 平均质量: 466.5046832
• 单一同位素质量: 466.20163358
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCCc2nc3ccccc3c(=O)[nH]2)CCC(=O)N1)F
• InChI: InChI=1S/C25H27FN4O4/c1-34-17-6-7-19(26)16(14-17)15-25(12-9-23(32)30-25)11-8-22(31)27-13-10-21-28-20-5-3-2-4-18(20)24(33)29-21/h2-7,14H,8-13,15H2,1H3,(H,27,31)(H,30,32)(H,28,29,33)
• InChIKey: QVCNRWHAQYQVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.896124
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5309417
• LogD (pH = 7.4): 1.5332224
• Log P: 1.5342644
• 摩尔折射率: 125.653 cm^3
• 极化性: 46.921432 Å^3
• 极化表面积: 108.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -3.32
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 8