N-(2-cyclopentyl-2-phenylethyl)-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 646156
• 分子式: C19H27NO3S
• 平均质量: 349.48758
• 单一同位素质量: 349.17116473
• SMILES: S1(=O)(=O)CCC(C(=O)NCC(c2ccccc2)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NCC(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C19H27NO3S/c21-19(17-10-12-24(22,23)13-11-17)20-14-18(16-8-4-5-9-16)15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,20,21)
• InChIKey: UZDHQLSYEYMVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclopentyl-2-phenylethyl)-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-2-phenylethyl)-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-(2-cyclopentyl-2-phenylethyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.581393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.028357
• LogD (pH = 7.4): 2.028357
• Log P: 2.028357
• 摩尔折射率: 95.8564 cm^3
• 极化性: 38.192688 Å^3
• 极化表面积: 63.24 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: 1
• Log P: 2.19
• LOG S: -3.62
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 5