N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 732662
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: c1(C(=O)N(C2CCS(=O)(=O)CC2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(C1CCS(=O)(=O)CC1)C)C
• InChI: InChI=1S/C14H22N2O4S/c1-10(2)8-11-9-13(20-15-11)14(17)16(3)12-4-6-21(18,19)7-5-12/h9-10,12H,4-8H2,1-3H3
• InChIKey: SHTKXNQXZGAQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-isobutyl-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.040678844
• LogD (pH = 7.4): -0.040678114
• Log P: -0.040678103
• 摩尔折射率: 80.4473 cm^3
• 极化性: 31.033545 Å^3
• 极化表面积: 80.48 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: 0
• Log P: -0.81
• LOG S: -2.11
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4