7-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 509011
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H21N3O4/c1-13-2-5-17(21-11-13)20(26)6-8-23(9-7-20)19(25)14-3-4-15-16(10-14)27-12-18(24)22-15/h2-5,10-11,26H,6-9,12H2,1H3,(H,22,24)
• InChIKey: AHWVOMVYARGVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.359217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58191645
• LogD (pH = 7.4): 0.69872874
• Log P: 0.7005071
• 摩尔折射率: 100.4357 cm^3
• 极化性: 37.57992 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.27
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 2