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

• ChemBase编号: 356790
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(C(=O)N(CCOc2cc(OC)ccc2)CC)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)c1ccc(o1)CN1CCN(CC1)C)CCOc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O4/c1-4-25(14-15-28-19-7-5-6-18(16-19)27-3)22(26)21-9-8-20(29-21)17-24-12-10-23(2)11-13-24/h5-9,16H,4,10-15,17H2,1-3H3
• InChIKey: SWWCUNLGWCQISS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3107611
• LogD (pH = 7.4): 1.3983111
• Log P: 1.8831886
• 摩尔折射率: 113.555 cm^3
• 极化性: 43.563225 Å^3
• 极化表面积: 58.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.56
• 极化表面积: 58.39 Å^2
• 可自由旋转的化学键: 9