N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 492828
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc2ccccc2oc1=O)Cc1sccc1C)C
• InChI: InChI=1S/C20H22N2O3S/c1-14-8-11-26-18(14)13-22(10-9-21(2)3)19(23)16-12-15-6-4-5-7-17(15)25-20(16)24/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: CGJIQORVSHKIGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-oxochromene-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3265741
• LogD (pH = 7.4): 2.0820394
• Log P: 3.1804326
• 摩尔折射率: 103.8013 cm^3
• 极化性: 39.487442 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6