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

• ChemBase编号: 448584
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(C(=O)NC(C2=CCCCC2)C)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H29N3O2/c1-15(16-6-4-3-5-7-16)20-19(23)18-9-8-17(24-18)14-22-12-10-21(2)11-13-22/h6,8-9,15H,3-5,7,10-14H2,1-2H3,(H,20,23)
• InChIKey: YSOQJOBFQUTLFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.032418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17518646
• LogD (pH = 7.4): 1.5341154
• Log P: 2.019559
• 摩尔折射率: 97.8311 cm^3
• 极化性: 37.163383 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.02
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5