2-{2-[4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamido]ethyl}-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 837000
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: c1(nc(sc1)CCNC(=O)CCCn1c(=O)c2c(nc1)cccc2)C(=O)O
• Canonical SMILES: O=C(NCCc1scc(n1)C(=O)O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N4O4S/c23-15(19-8-7-16-21-14(10-27-16)18(25)26)6-3-9-22-11-20-13-5-2-1-4-12(13)17(22)24/h1-2,4-5,10-11H,3,6-9H2,(H,19,23)(H,25,26)
• InChIKey: QCIUAARVCXIKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamido]ethyl}-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-{2-[4-(4-oxoquinazolin-3-yl)butanamido]ethyl}-1,3-thiazole-4-carboxylic acid
• 别名: 2-(2-{[4-(4-oxoquinazolin-3(4H)-yl)butanoyl]amino}ethyl)-1,3-thiazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8811278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.145088
• LogD (pH = 7.4): -2.3343318
• Log P: 0.5455152
• 摩尔折射率: 100.7856 cm^3
• 极化性: 37.087807 Å^3
• 极化表面积: 111.96 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: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.91
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 8