N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 770799
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: C(=O)(c1nc2c(cc1)cccc2)N(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(n1)cccc2)Cc1cscc1)C
• InChI: InChI=1S/C19H21N3OS/c1-21(2)10-11-22(13-15-9-12-24-14-15)19(23)18-8-7-16-5-3-4-6-17(16)20-18/h3-9,12,14H,10-11,13H2,1-2H3
• InChIKey: DLKQNYDWFUYPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)quinoline-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(3-thienylmethyl)quinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48445144
• LogD (pH = 7.4): 2.2399225
• Log P: 3.3383029
• 摩尔折射率: 98.2166 cm^3
• 极化性: 38.769882 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6