N-{[2-(benzyloxy)phenyl]methyl}-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 755424
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: S1(=O)(=O)CC(C(=O)NCc2c(OCc3ccccc3)cccc2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C19H21NO4S/c21-19(17-10-11-25(22,23)14-17)20-12-16-8-4-5-9-18(16)24-13-15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,20,21)
• InChIKey: XIHRUMLZPSERAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(benzyloxy)phenyl]methyl}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-{[2-(benzyloxy)phenyl]methyl}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-[2-(benzyloxy)benzyl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.039128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4958645
• LogD (pH = 7.4): 1.4958645
• Log P: 1.4958645
• 摩尔折射率: 96.4012 cm^3
• 极化性: 38.14108 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6