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

• ChemBase编号: 447048
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc2c(nsn2)cc1)c1cc(O)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H16N4O3S/c23-14-3-1-2-13(8-14)22-10-12(7-17(22)24)18(25)19-9-11-4-5-15-16(6-11)21-26-20-15/h1-6,8,12,23H,7,9-10H2,(H,19,25)
• InChIKey: NNOGMBPVCRMDJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.211152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6618634
• LogD (pH = 7.4): 1.6553309
• Log P: 1.6619475
• 摩尔折射率: 96.8129 cm^3
• 极化性: 37.73438 Å^3
• 极化表面积: 95.42 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: 0.75
• LOG S: -2.53
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4