5-methoxy-N-methyl-N-(quinolin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 438333
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1(C(=O)N(Cc2c3c(ncc2)cccc3)C)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C17H16N2O3/c1-19(17(20)15-7-8-16(21-2)22-15)11-12-9-10-18-14-6-4-3-5-13(12)14/h3-10H,11H2,1-2H3
• InChIKey: LYUAWHMOYMRGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-(quinolin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-N-(quinolin-4-ylmethyl)furan-2-carboxamide
• 别名: 5-methoxy-N-methyl-N-(4-quinolinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1136315
• LogD (pH = 7.4): 2.1448185
• Log P: 2.1452324
• 摩尔折射率: 81.5711 cm^3
• 极化性: 32.437668 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.09
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3