1-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 427066
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)CC(C(=O)N(Cc2c(nns2)C)C)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H18N4O3S/c1-10-14(24-18-17-10)9-19(2)16(23)11-6-15(22)20(8-11)12-4-3-5-13(21)7-12/h3-5,7,11,21H,6,8-9H2,1-2H3
• InChIKey: NGOOISWTQYZCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)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): 0.59445685
• LogD (pH = 7.4): 0.5879252
• Log P: 0.5945417
• 摩尔折射率: 89.9008 cm^3
• 极化性: 33.87309 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 0.31
• LOG S: -3.3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4