N-cyclopropyl-1,1-dioxo-N-(thiophen-3-ylmethyl)-1λ6-thiolane-3-carboxamide

• ChemBase编号: 533690
• 分子式: C13H17NO3S2
• 平均质量: 299.40898
• 单一同位素质量: 299.06498541
• SMILES: S1(=O)(=O)CC(C(=O)N(C2CC2)Cc2cscc2)CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H17NO3S2/c15-13(11-4-6-19(16,17)9-11)14(12-1-2-12)7-10-3-5-18-8-10/h3,5,8,11-12H,1-2,4,6-7,9H2
• InChIKey: UCOFVZXRDAZRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1,1-dioxo-N-(thiophen-3-ylmethyl)-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1,1-dioxo-N-(thiophen-3-ylmethyl)-1λ^6-thiolane-3-carboxamide
• 别名: N-cyclopropyl-N-(3-thienylmethyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39874512
• LogD (pH = 7.4): 0.39874527
• Log P: 0.39874527
• 摩尔折射率: 74.5391 cm^3
• 极化性: 29.547636 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: -0.04
• LOG S: -1.35
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4