N-(1,4-dioxan-2-ylmethyl)-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 842239
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1OCCOC1)c1cc(O)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)O)NCC1COCCO1
• InChI: InChI=1S/C16H20N2O5/c19-13-3-1-2-12(7-13)18-9-11(6-15(18)20)16(21)17-8-14-10-22-4-5-23-14/h1-3,7,11,14,19H,4-6,8-10H2,(H,17,21)
• InChIKey: YQRSNYJIMQDTSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-(3-hydroxyphenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41194752
• LogD (pH = 7.4): -0.4184801
• Log P: -0.41186357
• 摩尔折射率: 81.5061 cm^3
• 极化性: 31.762815 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.2
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4