2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase编号: 767741
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: S1(=O)(=O)CC(NC(=O)COc2c(cc(cc2)c2ccccc2)CN(C)C)CC1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC1CCS(=O)(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C21H26N2O4S/c1-23(2)13-18-12-17(16-6-4-3-5-7-16)8-9-20(18)27-14-21(24)22-19-10-11-28(25,26)15-19/h3-9,12,19H,10-11,13-15H2,1-2H3,(H,22,24)
• InChIKey: FZANXIAWAWYXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• 别名: 2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-(1,1-dioxidotetrahydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.8447895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5574479
• LogD (pH = 7.4): 0.21668626
• Log P: 1.078997
• 摩尔折射率: 109.5546 cm^3
• 极化性: 44.692776 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.6
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6