N-[(4-fluorophenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide

• ChemBase编号: 335341
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC=C)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: C=CCN(C(=O)c1ccc(o1)CN1CCN(CC1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O2/c1-3-10-25(15-17-4-6-18(22)7-5-17)21(26)20-9-8-19(27-20)16-24-13-11-23(2)12-14-24/h3-9H,1,10-16H2,2H3
• InChIKey: WFRQPRNWYZBPCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide
• 别名: N-allyl-N-(4-fluorobenzyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4447825
• LogD (pH = 7.4): 2.1537666
• Log P: 2.6384273
• 摩尔折射率: 105.7827 cm^3
• 极化性: 39.77477 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: 3.2
• LOG S: -4.64
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7