N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 412548
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O3/c1-26-11-14-9-13(21-22-14)10-19-17(24)7-4-8-23-12-20-16-6-3-2-5-15(16)18(23)25/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3,(H,19,24)(H,21,22)
• InChIKey: JXUCFAPMVBFLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.778662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27261826
• LogD (pH = 7.4): 0.27467126
• Log P: 0.27471542
• 摩尔折射率: 99.2764 cm^3
• 极化性: 36.212044 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.0
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 8