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

• ChemBase编号: 365496
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H23N5O3/c1-13-10-14(2)23(20-13)9-5-8-21(3)16(24)11-22-17(25)12-26-15-6-4-7-19-18(15)22/h4,6-7,10H,5,8-9,11-12H2,1-3H3
• InChIKey: HMUMPWFPKOCYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-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: 16.257198
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26899025
• LogD (pH = 7.4): -0.26571184
• Log P: -0.2656699
• 摩尔折射率: 107.3968 cm^3
• 极化性: 36.494953 Å^3
• 极化表面积: 80.56 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: 0.31
• LOG S: -3.38
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6