2-(2,3-dihydro-1H-inden-5-yloxy)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-methylpropanamide

• ChemBase编号: 773054
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: S1(=O)(=O)CC(NC(=O)C(Oc2cc3c(cc2)CCC3)(C)C)C=C1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H21NO4S/c1-17(2,16(19)18-14-8-9-23(20,21)11-14)22-15-7-6-12-4-3-5-13(12)10-15/h6-10,14H,3-5,11H2,1-2H3,(H,18,19)
• InChIKey: KPFCFLKRAVRTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methylpropanamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methylpropanamide
• 别名: 2-(2,3-dihydro-1H-inden-5-yloxy)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.714567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8157554
• LogD (pH = 7.4): 1.8157535
• Log P: 1.8157554
• 摩尔折射率: 87.8742 cm^3
• 极化性: 34.8132 Å^3
• 极化表面积: 72.47 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: 1
• Log P: 2.02
• LOG S: -3.37
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4