N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide

• ChemBase编号: 839339
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C14H15N5O3S/c1-9-11(23-17-16-9)6-18(2)12(20)7-19-13(21)8-22-10-4-3-5-15-14(10)19/h3-5H,6-8H2,1-2H3
• InChIKey: YLQMZSIFSAWFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.201668
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.30938372
• LogD (pH = 7.4): -0.30912504
• Log P: -0.30912173
• 摩尔折射率: 83.084 cm^3
• 极化性: 31.275618 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.78
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4