5-{1-[2-(quinazolin-4-yloxy)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 481281
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)COc1c2c(ncn1)cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)COc1ncnc2c1cccc2
• InChI: InChI=1S/C19H18N4O3S/c20-18(25)16-8-7-15(27-16)14-6-3-9-23(14)17(24)10-26-19-12-4-1-2-5-13(12)21-11-22-19/h1-2,4-5,7-8,11,14H,3,6,9-10H2,(H2,20,25)
• InChIKey: NPPSVWSMMTUGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(quinazolin-4-yloxy)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(quinazolin-4-yloxy)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(4-quinazolinyloxy)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.065871
• LogD (pH = 7.4): 2.066236
• Log P: 2.0662403
• 摩尔折射率: 100.8536 cm^3
• 极化性: 39.376507 Å^3
• 极化表面积: 98.41 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.23
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 5