2,2-dimethyl-4-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 377043
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: s1c(NC(=O)C2=CC(=O)CC(O2)(C)C)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)C1=CC(=O)CC(O1)(C)C)C
• InChI: InChI=1S/C15H21N3O3S/c1-5-6-9(2)13-17-18-14(22-13)16-12(20)11-7-10(19)8-15(3,4)21-11/h7,9H,5-6,8H2,1-4H3,(H,16,18,20)
• InChIKey: CGWWXIRYTRBGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-4-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-5H-pyran-2-carboxamide
• 别名: 2,2-dimethyl-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.081473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6676848
• LogD (pH = 7.4): 2.6668382
• Log P: 2.6676965
• 摩尔折射率: 87.9999 cm^3
• 极化性: 32.18469 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.62
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5