N-[2-(dimethylamino)ethyl]-4-methanesulfonyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 514356
• 分子式: C17H22N2O3S2
• 平均质量: 366.49818
• 单一同位素质量: 366.10718457
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2cscc2)CCN(C)C)cc1)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc(cc1)S(=O)(=O)C)Cc1cscc1)C
• InChI: InChI=1S/C17H22N2O3S2/c1-18(2)9-10-19(12-14-8-11-23-13-14)17(20)15-4-6-16(7-5-15)24(3,21)22/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: XHCIVHDPSTTXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-methanesulfonyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-methanesulfonyl-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-4-(methylsulfonyl)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 19.669582
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06434893
• LogD (pH = 7.4): 1.4704078
• Log P: 1.6351063
• 摩尔折射率: 98.6709 cm^3
• 极化性: 38.13389 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7