4-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 396137
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H21N5O4/c24-16(12-23-17(25)13-27-15-4-1-5-19-18(15)23)21-7-3-9-26-14(10-21)11-22-8-2-6-20-22/h1-2,4-6,8,14H,3,7,9-13H2
• InChIKey: OPUKYRKMDSGUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.197138
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7557248
• LogD (pH = 7.4): -0.7553397
• Log P: -0.7553348
• 摩尔折射率: 106.4003 cm^3
• 极化性: 36.663074 Å^3
• 极化表面积: 89.79 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: -0.38
• LOG S: -2.89
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4