4-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 529177
• 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)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C21H23N3O4/c1-15-4-2-5-17(12-15)28-16-7-10-23(11-8-16)19(25)13-24-20(26)14-27-18-6-3-9-22-21(18)24/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3
• InChIKey: GSXNABUSJXQGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.222404
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2792294
• LogD (pH = 7.4): 1.2794873
• Log P: 1.2794906
• 摩尔折射率: 102.8232 cm^3
• 极化性: 39.693 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4