N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 318470
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1(C(=O)NC(c2cc(c(cc2)OC)F)C)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)c1ccc(o1)CN1CCN(CC1)C)C
• InChI: InChI=1S/C20H26FN3O3/c1-14(15-4-6-18(26-3)17(21)12-15)22-20(25)19-7-5-16(27-19)13-24-10-8-23(2)9-11-24/h4-7,12,14H,8-11,13H2,1-3H3,(H,22,25)
• InChIKey: LEPJYDQPBDIDLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25232795
• LogD (pH = 7.4): 1.4569703
• Log P: 1.9424051
• 摩尔折射率: 102.6053 cm^3
• 极化性: 38.879486 Å^3
• 极化表面积: 57.95 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.94
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6