1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 466192
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(N2C(C(=O)NCc3c(OC)cccc3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: COc1ccccc1CNC(=O)C1CCCN1c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H23FN4O2/c1-14-17-12-16(23)9-10-18(17)26-22(25-14)27-11-5-7-19(27)21(28)24-13-15-6-3-4-8-20(15)29-2/h3-4,6,8-10,12,19H,5,7,11,13H2,1-2H3,(H,24,28)
• InChIKey: RRAZTACWIBHVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(2-methoxybenzyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.37551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.560997
• LogD (pH = 7.4): 3.5651832
• Log P: 3.5652368
• 摩尔折射率: 109.1486 cm^3
• 极化性: 42.236813 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.8
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4