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

• ChemBase编号: 363263
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1ccccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCCO1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C21H23N3O4/c25-19(14-24-20(26)15-28-18-9-4-10-22-21(18)24)23(13-17-8-5-11-27-17)12-16-6-2-1-3-7-16/h1-4,6-7,9-10,17H,5,8,11-15H2
• InChIKey: XMTLIZNFBVNLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-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-benzyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-benzyl-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: 16.151701
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.256659
• LogD (pH = 7.4): 1.2569168
• Log P: 1.2569201
• 摩尔折射率: 102.6651 cm^3
• 极化性: 39.780407 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: 0.84
• LOG S: -2.7
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6