N-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]furan-2-carboxamide

• ChemBase编号: 770684
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N(C/C=C/c2ccccc2)CC)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)c1ccc(o1)CN1CCN(CC1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-3-25(13-7-10-19-8-5-4-6-9-19)22(26)21-12-11-20(27-21)18-24-16-14-23(2)15-17-24/h4-12H,3,13-18H2,1-2H3/b10-7+
• InChIKey: PZLUBJWAIVKQCR-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]furan-2-carboxamide
• IUPAC传统名: N-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]furan-2-carboxamide
• 别名: N-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53734213
• LogD (pH = 7.4): 2.2463875
• Log P: 2.731199
• 摩尔折射率: 111.4708 cm^3
• 极化性: 42.04295 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.33
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7