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

• ChemBase编号: 390495
• 分子式: C14H15N7O2S
• 平均质量: 345.3796
• 单一同位素质量: 345.10079376
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C14H15N7O2S/c1-20-14(17-18-19-20)24-7-6-15-12(22)8-21-9-16-11-5-3-2-4-10(11)13(21)23/h2-5,9H,6-8H2,1H3,(H,15,22)
• InChIKey: SHAVAAOGYPSHAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.489714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07596565
• LogD (pH = 7.4): 0.07708873
• Log P: 0.0771031
• 摩尔折射率: 104.6006 cm^3
• 极化性: 33.16421 Å^3
• 极化表面积: 105.37 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: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.94
• 极化表面积: 107.59 Å^2
• 可自由旋转的化学键: 6