N-{2-methoxy-4-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]phenyl}-3-methylbutanamide

• ChemBase编号: 720074
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)C(n1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C23H26N4O4/c1-14(2)11-21(28)26-19-10-9-16(12-20(19)31-4)25-22(29)15(3)27-13-24-18-8-6-5-7-17(18)23(27)30/h5-10,12-15H,11H2,1-4H3,(H,25,29)(H,26,28)
• InChIKey: VHDONNHMXXOLCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]phenyl}-3-methylbutanamide
• IUPAC传统名: N-{2-methoxy-4-[2-(4-oxoquinazolin-3-yl)propanamido]phenyl}-3-methylbutanamide
• 别名: N-(2-methoxy-4-{[2-(4-oxoquinazolin-3(4H)-yl)propanoyl]amino}phenyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.387555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.940484
• LogD (pH = 7.4): 2.9416113
• Log P: 2.9416301
• 摩尔折射率: 121.7546 cm^3
• 极化性: 44.239754 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.01
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7