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

• ChemBase编号: 729216
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C18H30N4O3/c1-21-9-11-22(12-10-21)13-15-3-4-16(25-15)17(23)20-14-18(24)5-2-7-19-8-6-18/h3-4,19,24H,2,5-14H2,1H3,(H,20,23)
• InChIKey: NHKDMNBIUWSWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-5-[(4-methyl-1-piperazinyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.753385
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.19078
• LogD (pH = 7.4): -3.632453
• Log P: -0.78888613
• 摩尔折射率: 97.8772 cm^3
• 极化性: 37.72525 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.53
• LOG S: -1.76
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5