N-(cyclobutylmethyl)-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 447123
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H25N3O4/c23-17(12-22-18(24)13-26-16-7-2-8-20-19(16)22)21(10-14-4-1-5-14)11-15-6-3-9-25-15/h2,7-8,14-15H,1,3-6,9-13H2
• InChIKey: OLAKHODIEZDIQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.195835
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75733185
• LogD (pH = 7.4): 0.75758964
• Log P: 0.7575929
• 摩尔折射率: 94.5955 cm^3
• 极化性: 36.85441 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 0.38
• LOG S: -2.15
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6