5-[(dimethylamino)methyl]-N-[2-(2-ethylphenoxy)ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 523396
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C(=O)N(CCOc2c(CC)cccc2)C)oc(cc1)CN(C)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1ccc(o1)CN(C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-5-15-8-6-7-9-17(15)23-13-12-21(4)19(22)18-11-10-16(24-18)14-20(2)3/h6-11H,5,12-14H2,1-4H3
• InChIKey: MEMYOPYZBHFQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[2-(2-ethylphenoxy)ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[2-(2-ethylphenoxy)ethyl]-N-methylfuran-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7422485
• LogD (pH = 7.4): 2.4040723
• Log P: 2.7949224
• 摩尔折射率: 95.9353 cm^3
• 极化性: 36.480843 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: 2.9
• LOG S: -4.09
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8