4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 820402
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H21N5O3/c1-12-8-13(2)23(20-12)14-5-7-21(9-14)16(24)10-22-17(25)11-26-15-4-3-6-19-18(15)22/h3-4,6,8,14H,5,7,9-11H2,1-2H3
• InChIKey: MVTBOWZMOCHMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.20441
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38045764
• LogD (pH = 7.4): -0.37746602
• Log P: -0.3774278
• 摩尔折射率: 105.098 cm^3
• 极化性: 35.778736 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.1
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3