N-cyclopentyl-1,1-dioxo-N-(3-phenylprop-2-yn-1-yl)-1λ6-thiane-4-carboxamide

• ChemBase编号: 557114
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: S1(=O)(=O)CCC(C(=O)N(C2CCCC2)CC#Cc2ccccc2)CC1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H25NO3S/c22-20(18-12-15-25(23,24)16-13-18)21(19-10-4-5-11-19)14-6-9-17-7-2-1-3-8-17/h1-3,7-8,18-19H,4-5,10-16H2
• InChIKey: PHGRSXCOJZCRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1,1-dioxo-N-(3-phenylprop-2-yn-1-yl)-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1,1-dioxo-N-(3-phenylprop-2-yn-1-yl)-1λ^6-thiane-4-carboxamide
• 别名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)tetrahydro-2H-thiopyran-4-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): 2.2699447
• LogD (pH = 7.4): 2.2699459
• Log P: 2.2699459
• 摩尔折射率: 97.0222 cm^3
• 极化性: 38.92961 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.37
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5