N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-hydroxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 680512
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cc3c(non3)cc2)C)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H18N4O4/c1-22(10-12-5-6-16-17(7-12)21-27-20-16)19(26)13-8-18(25)23(11-13)14-3-2-4-15(24)9-14/h2-7,9,13,24H,8,10-11H2,1H3
• InChIKey: CYCNFQJVYFQHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-hydroxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-hydroxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-hydroxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0919333
• LogD (pH = 7.4): 1.0854007
• Log P: 1.0920172
• 摩尔折射率: 97.304 cm^3
• 极化性: 37.75455 Å^3
• 极化表面积: 99.77 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.51
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4