5-[(dimethylamino)methyl]-N-{3-[methyl(phenyl)amino]propyl}furan-2-carboxamide

• ChemBase编号: 849829
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(oc(cc1)CN(C)C)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NCCCN(c1ccccc1)C)C
• InChI: InChI=1S/C18H25N3O2/c1-20(2)14-16-10-11-17(23-16)18(22)19-12-7-13-21(3)15-8-5-4-6-9-15/h4-6,8-11H,7,12-14H2,1-3H3,(H,19,22)
• InChIKey: VPCMZWWSXCJRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-{3-[methyl(phenyl)amino]propyl}furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-{3-[methyl(phenyl)amino]propyl}furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-{3-[methyl(phenyl)amino]propyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.916102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38502744
• LogD (pH = 7.4): 1.5414792
• Log P: 1.9389312
• 摩尔折射率: 94.2272 cm^3
• 极化性: 35.179607 Å^3
• 极化表面积: 48.72 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.48
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8