5-{1-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 698416
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N4O3S/c20-18(25)16-8-7-15(27-16)14-6-3-9-23(14)17(24)10-22-11-21-13-5-2-1-4-12(13)19(22)26/h1-2,4-5,7-8,11,14H,3,6,9-10H2,(H2,20,25)
• InChIKey: MCCUIIIYOFJMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(4-oxo-3(4H)-quinazolinyl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.48957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1516701
• LogD (pH = 7.4): 1.1527954
• Log P: 1.1528094
• 摩尔折射率: 103.0725 cm^3
• 极化性: 37.684826 Å^3
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.43
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 4