N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 719887
• 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)C2(c3ccc(cc3)OC)CCCC2)C=C1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H21NO4S/c1-22-15-6-4-13(5-7-15)17(9-2-3-10-17)16(19)18-14-8-11-23(20,21)12-14/h4-8,11,14H,2-3,9-10,12H2,1H3,(H,18,19)
• InChIKey: ZCMPTIKKXFDVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-(4-methoxyphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.270937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4907166
• LogD (pH = 7.4): 1.4907161
• Log P: 1.4907167
• 摩尔折射率: 87.4841 cm^3
• 极化性: 34.962257 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: 1.15
• LOG S: -2.63
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4