N-[2-(dimethylamino)ethyl]-5-(methoxymethyl)-N-[(2-methylphenyl)methyl]furan-2-carboxamide

• ChemBase编号: 539836
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCN(C)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C19H26N2O3/c1-15-7-5-6-8-16(15)13-21(12-11-20(2)3)19(22)18-10-9-17(24-18)14-23-4/h5-10H,11-14H2,1-4H3
• InChIKey: NLCJUBGOURREIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(methoxymethyl)-N-[(2-methylphenyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(methoxymethyl)-N-[(2-methylphenyl)methyl]furan-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(methoxymethyl)-N-(2-methylbenzyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47003606
• LogD (pH = 7.4): 1.2854328
• Log P: 2.3838017
• 摩尔折射率: 96.4382 cm^3
• 极化性: 36.49166 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.92
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8