N-methyl-2-{3-oxo-1-[2-(quinazolin-4-yloxy)acetyl]piperazin-2-yl}acetamide

• ChemBase编号: 479973
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)C(=O)COc1c2c(ncn1)cccc2
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C17H19N5O4/c1-18-14(23)8-13-16(25)19-6-7-22(13)15(24)9-26-17-11-4-2-3-5-12(11)20-10-21-17/h2-5,10,13H,6-9H2,1H3,(H,18,23)(H,19,25)
• InChIKey: INWQGQICQUJGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-1-[2-(quinazolin-4-yloxy)acetyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-1-[2-(quinazolin-4-yloxy)acetyl]piperazin-2-yl}acetamide
• 别名: N-methyl-2-{3-oxo-1-[(quinazolin-4-yloxy)acetyl]piperazin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.540616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9532501
• LogD (pH = 7.4): -0.9528857
• Log P: -0.9528808
• 摩尔折射率: 91.3601 cm^3
• 极化性: 36.247128 Å^3
• 极化表面积: 113.52 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: 6
• 质子供体: 2
• Log P: -1.62
• LOG S: -1.73
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 5