N-[2-(dimethylamino)ethyl]-2-hydroxy-5-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 615010
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CCN(C)C)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1sccc1C)CCN(C)C)O
• InChI: InChI=1S/C18H24N2O3S/c1-13-7-10-24-17(13)12-20(9-8-19(2)3)18(22)15-11-14(23-4)5-6-16(15)21/h5-7,10-11,21H,8-9,12H2,1-4H3
• InChIKey: JKQDDNZVOCATEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-hydroxy-5-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-hydroxy-5-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
• 别名: N-[2-(dimethylamino)ethyl]-2-hydroxy-5-methoxy-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.838966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7854532
• LogD (pH = 7.4): 2.5178063
• Log P: 2.9939094
• 摩尔折射率: 97.9367 cm^3
• 极化性: 37.029224 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.35
• LOG S: -4.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7