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

• ChemBase编号: 405348
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O2S/c1-2-13-18-19-14(23-13)7-16-12(21)8-20-9-17-11-6-4-3-5-10(11)15(20)22/h3-6,9H,2,7-8H2,1H3,(H,16,21)
• InChIKey: PZOWUSNRMQSZHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.233509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23828141
• LogD (pH = 7.4): 0.23940085
• Log P: 0.23942085
• 摩尔折射率: 88.938 cm^3
• 极化性: 31.917067 Å^3
• 极化表面积: 87.55 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: 0.35
• LOG S: -3.21
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5