6-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 495054
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1c2c(OCC1=O)ccc(CC(=O)N1CCC(c3ncc(cc3)C)(CC1)O)c2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H23N3O4/c1-14-2-5-18(22-12-14)21(27)6-8-24(9-7-21)20(26)11-15-3-4-17-16(10-15)23-19(25)13-28-17/h2-5,10,12,27H,6-9,11,13H2,1H3,(H,23,25)
• InChIKey: AIJPQCIOFOGTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.587215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5620821
• LogD (pH = 7.4): 0.67891264
• Log P: 0.68067247
• 摩尔折射率: 104.4871 cm^3
• 极化性: 39.62473 Å^3
• 极化表面积: 91.76 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: 2
• Log P: -0.06
• LOG S: -3.24
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3