N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 684464
• 分子式: C15H15N5O2S2
• 平均质量: 361.4419
• 单一同位素质量: 361.06671675
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCSc1sc(nn1)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H15N5O2S2/c1-10-18-19-15(24-10)23-7-6-16-13(21)8-20-9-17-12-5-3-2-4-11(12)14(20)22/h2-5,9H,6-8H2,1H3,(H,16,21)
• InChIKey: BFDJLWZIVPDUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.258792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5946081
• LogD (pH = 7.4): 0.5957336
• Log P: 0.595748
• 摩尔折射率: 96.8959 cm^3
• 极化性: 34.999672 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.72
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6