5-[(dimethylamino)methyl]-N-(furan-3-ylmethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 322843
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: c1(C(=O)N(Cc2cocc2)C)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N(Cc1cocc1)C)C
• InChI: InChI=1S/C14H18N2O3/c1-15(2)9-12-4-5-13(19-12)14(17)16(3)8-11-6-7-18-10-11/h4-7,10H,8-9H2,1-3H3
• InChIKey: NLCLUUMHDCZEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-(furan-3-ylmethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-(furan-3-ylmethyl)-N-methylfuran-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-(3-furylmethyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.99470514
• LogD (pH = 7.4): 0.6669792
• Log P: 1.0576015
• 摩尔折射率: 72.8669 cm^3
• 极化性: 27.240545 Å^3
• 极化表面积: 49.83 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: 1.1
• LOG S: -2.05
• 极化表面积: 49.83 Å^2
• 可自由旋转的化学键: 5