8-chloro-N-(2-methoxyethyl)-2-methyl-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 453010
• 分子式: C19H19ClN2O2S
• 平均质量: 374.88436
• 单一同位素质量: 374.08557654
• SMILES: c1(C(=O)N(Cc2cscc2)CCOC)c2c(nc(c1)C)c(Cl)ccc2
• Canonical SMILES: COCCN(C(=O)c1cc(C)nc2c1cccc2Cl)Cc1cscc1
• InChI: InChI=1S/C19H19ClN2O2S/c1-13-10-16(15-4-3-5-17(20)18(15)21-13)19(23)22(7-8-24-2)11-14-6-9-25-12-14/h3-6,9-10,12H,7-8,11H2,1-2H3
• InChIKey: ZEUUNUBTBDGNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-(2-methoxyethyl)-2-methyl-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 8-chloro-N-(2-methoxyethyl)-2-methyl-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide
• 别名: 8-chloro-N-(2-methoxyethyl)-2-methyl-N-(3-thienylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6221397
• LogD (pH = 7.4): 3.622246
• Log P: 3.6222472
• 摩尔折射率: 101.0093 cm^3
• 极化性: 39.730087 Å^3
• 极化表面积: 42.43 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: 2.72
• LOG S: -4.26
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6