4-hydroxy-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 417054
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C20H21N3O4/c24-18-13-27-17-12-15(6-7-16(17)22-18)21-19(25)23-10-8-20(26,9-11-23)14-4-2-1-3-5-14/h1-7,12,26H,8-11,13H2,(H,21,25)(H,22,24)
• InChIKey: MMDDEGYXUOCZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-4-phenylpiperidine-1-carboxamide
• 别名: 4-hydroxy-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.655966
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.072432
• LogD (pH = 7.4): 1.0724094
• Log P: 1.0724323
• 摩尔折射率: 102.3847 cm^3
• 极化性: 38.041245 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.4
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2