7-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 534813
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C18H24N2O5/c1-24-8-6-18(12-21)5-2-7-20(11-18)17(23)13-3-4-14-15(9-13)25-10-16(22)19-14/h3-4,9,21H,2,5-8,10-12H2,1H3,(H,19,22)
• InChIKey: KHPKDLSXVUWSBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.363076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.016190795
• LogD (pH = 7.4): 0.016146641
• Log P: 0.01619157
• 摩尔折射率: 93.7642 cm^3
• 极化性: 35.212395 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.72
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5