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

• ChemBase编号: 684908
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(oc(cc1)COC)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H24N2O3/c1-13-7-5-6-8-15(13)16(20(2)3)11-19-18(21)17-10-9-14(23-17)12-22-4/h5-10,16H,11-12H2,1-4H3,(H,19,21)
• InChIKey: XXDTYRUIKBQDSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.851541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51259446
• LogD (pH = 7.4): 1.2581832
• Log P: 2.2198927
• 摩尔折射率: 91.2117 cm^3
• 极化性: 34.650696 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.4
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7