1-(4-chlorophenyl)-N-[(1,1-dioxo-1λ6-thian-4-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 526412
• 分子式: C17H22ClNO3S
• 平均质量: 355.87948
• 单一同位素质量: 355.10089225
• SMILES: S1(=O)(=O)CCC(CNC(=O)C2(c3ccc(cc3)Cl)CCC2)CC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H22ClNO3S/c18-15-4-2-14(3-5-15)17(8-1-9-17)16(20)19-12-13-6-10-23(21,22)11-7-13/h2-5,13H,1,6-12H2,(H,19,20)
• InChIKey: SVGOTJCUQURGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(1,1-dioxo-1λ^6-thian-4-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(1,1-dioxo-1λ^6-thian-4-yl)methyl]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.593147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0122595
• LogD (pH = 7.4): 2.0122597
• Log P: 2.0122597
• 摩尔折射率: 91.4116 cm^3
• 极化性: 36.405254 Å^3
• 极化表面积: 63.24 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: 1
• Log P: 1.18
• LOG S: -4.19
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 4