5-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 753618
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(oc(cc1)CNC(=O)C(c1c(C)cccc1)N(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-7-5-6-8-14(12)16(21(3)4)18(23)20-11-13-9-10-15(24-13)17(22)19-2/h5-10,16H,11H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: RZTXESKJPXGAMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-({[(dimethylamino)(2-methylphenyl)acetyl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 12.974078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.585006
• LogD (pH = 7.4): 1.0107487
• Log P: 1.3137742
• 摩尔折射率: 93.0468 cm^3
• 极化性: 35.17597 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.78
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6