2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]acetamide

• ChemBase编号: 710219
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C20H21N3O2S/c24-19(11-23-13-22-17-7-3-1-6-16(17)20(23)25)21-10-9-14-12-26-18-8-4-2-5-15(14)18/h1,3,6-7,12-13H,2,4-5,8-11H2,(H,21,24)
• InChIKey: PODWHLGZKGPYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]acetamide
• 别名: 2-(4-oxo-3(4H)-quinazolinyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.12075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.220267
• LogD (pH = 7.4): 3.2213902
• Log P: 3.2214046
• 摩尔折射率: 104.4933 cm^3
• 极化性: 38.28873 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.53
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5