5-[2-(2-hydroxyethyl)morpholine-4-carbonyl]-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 742048
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N1CC(OCC1)CCO)c2)C
• Canonical SMILES: OCCC1OCCN(C1)C(=O)c1ccc2c(c1)C(=O)N(C2=O)C
• InChI: InChI=1S/C16H18N2O5/c1-17-15(21)12-3-2-10(8-13(12)16(17)22)14(20)18-5-7-23-11(9-18)4-6-19/h2-3,8,11,19H,4-7,9H2,1H3
• InChIKey: XWJJFAMIYWCSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-hydroxyethyl)morpholine-4-carbonyl]-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 5-[2-(2-hydroxyethyl)morpholine-4-carbonyl]-2-methylisoindole-1,3-dione
• 别名: 5-{[2-(2-hydroxyethyl)-4-morpholinyl]carbonyl}-2-methyl-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 15.887916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5737842
• LogD (pH = 7.4): -0.5737841
• Log P: -0.5737841
• 摩尔折射率: 82.9857 cm^3
• 极化性: 30.561666 Å^3
• 极化表面积: 87.15 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: 1
• Log P: -0.01
• LOG S: -2.64
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3