N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}oxolane-3-carboxamide

• ChemBase编号: 513727
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: N(C(=O)c1c(c(NC(=O)C2COCC2)ccc1)C)c1nccs1
• Canonical SMILES: O=C(C1CCOC1)Nc1cccc(c1C)C(=O)Nc1nccs1
• InChI: InChI=1S/C16H17N3O3S/c1-10-12(15(21)19-16-17-6-8-23-16)3-2-4-13(10)18-14(20)11-5-7-22-9-11/h2-4,6,8,11H,5,7,9H2,1H3,(H,18,20)(H,17,19,21)
• InChIKey: KGYDIUXNILQXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}oxolane-3-carboxamide
• 别名: N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.082147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2916486
• LogD (pH = 7.4): 2.2916412
• Log P: 2.2916498
• 摩尔折射率: 90.1731 cm^3
• 极化性: 32.91892 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.18
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4