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

• ChemBase编号: 524283
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)CCO)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: OCCN(C(=O)c1ccc(o1)CN1CCN(CC1)C)Cc1ccccc1OC
• InChI: InChI=1S/C21H29N3O4/c1-22-9-11-23(12-10-22)16-18-7-8-20(28-18)21(26)24(13-14-25)15-17-5-3-4-6-19(17)27-2/h3-8,25H,9-16H2,1-2H3
• InChIKey: IBNUPEILOROEEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2770326
• LogD (pH = 7.4): 0.4319775
• Log P: 0.9167022
• 摩尔折射率: 109.1591 cm^3
• 极化性: 41.664627 Å^3
• 极化表面积: 69.39 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.6
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 8