2-[(3-methoxyphenyl)amino]-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]butanamide

• ChemBase编号: 652824
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(c1)OC
• InChI: InChI=1S/C21H24N4O3/c1-3-17(23-14-7-6-8-15(13-14)28-2)21(27)22-12-11-19-24-18-10-5-4-9-16(18)20(26)25-19/h4-10,13,17,23H,3,11-12H2,1-2H3,(H,22,27)(H,24,25,26)
• InChIKey: MGCXAOCUIYAARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 9.896275
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9827176
• LogD (pH = 7.4): 1.9850955
• Log P: 1.9861383
• 摩尔折射率: 110.0666 cm^3
• 极化性: 40.49874 Å^3
• 极化表面积: 91.82 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: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.46
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8