N-{2-[ethyl(3-methylphenyl)amino]ethyl}-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 709457
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(oc(C(=O)NCCN(c2cc(ccc2)C)CC)cc1)C(N1CCCCC1)C
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C23H33N3O2/c1-4-25(20-10-8-9-18(2)17-20)16-13-24-23(27)22-12-11-21(28-22)19(3)26-14-6-5-7-15-26/h8-12,17,19H,4-7,13-16H2,1-3H3,(H,24,27)
• InChIKey: UXUCNYXXBAEGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.889105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3719481
• LogD (pH = 7.4): 3.281018
• Log P: 4.016142
• 摩尔折射率: 115.7124 cm^3
• 极化性: 43.583496 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: 4.1
• LOG S: -5.5
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8