5-[(dimethylamino)methyl]-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 765960
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(C(=O)N(Cc2c(OCC(C)C)cccc2)C)oc(cc1)CN(C)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1ccc(o1)CN(C)C)C)C
• InChI: InChI=1S/C20H28N2O3/c1-15(2)14-24-18-9-7-6-8-16(18)12-22(5)20(23)19-11-10-17(25-19)13-21(3)4/h6-11,15H,12-14H2,1-5H3
• InChIKey: YJIFBUMGCKOBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-(2-isobutoxybenzyl)-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): 0.95168346
• LogD (pH = 7.4): 2.6133668
• Log P: 3.0039878
• 摩尔折射率: 100.5609 cm^3
• 极化性: 38.394344 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: 3.18
• LOG S: -4.43
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8