N-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 446456
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N(Cc2ncccc2)CCOC)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(o1)CN1CCN(CC1)C)Cc1ccccn1
• InChI: InChI=1S/C20H28N4O3/c1-22-9-11-23(12-10-22)16-18-6-7-19(27-18)20(25)24(13-14-26-2)15-17-5-3-4-8-21-17/h3-8H,9-16H2,1-2H3
• InChIKey: FDAXPIZMKLDHHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6300434
• LogD (pH = 7.4): 0.09638743
• Log P: 0.5812994
• 摩尔折射率: 104.768 cm^3
• 极化性: 40.161198 Å^3
• 极化表面积: 62.05 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: 0
• Log P: -0.58
• LOG S: -1.43
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 8