5-(methoxymethyl)-N-methyl-N-(quinolin-6-ylmethyl)furan-2-carboxamide

• ChemBase编号: 474377
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(C(=O)N(Cc2cc3c(nccc3)cc2)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H18N2O3/c1-20(18(21)17-8-6-15(23-17)12-22-2)11-13-5-7-16-14(10-13)4-3-9-19-16/h3-10H,11-12H2,1-2H3
• InChIKey: VAZSGUVGTNNQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-(quinolin-6-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-(quinolin-6-ylmethyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-(quinolin-6-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9730619
• LogD (pH = 7.4): 2.0089118
• Log P: 2.0093906
• 摩尔折射率: 87.2992 cm^3
• 极化性: 34.286686 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.99
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5