N-(furan-2-ylmethyl)-4-(4-methylpiperazin-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 848074
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(N(Cc1occc1)CC#C)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: C#CCN(C(=O)c1ccc(cc1)N1CCN(CC1)C)Cc1ccco1
• InChI: InChI=1S/C20H23N3O2/c1-3-10-23(16-19-5-4-15-25-19)20(24)17-6-8-18(9-7-17)22-13-11-21(2)12-14-22/h1,4-9,15H,10-14,16H2,2H3
• InChIKey: BJHKYIDZXOVZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-(4-methylpiperazin-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-(4-methylpiperazin-1-yl)-N-(prop-2-yn-1-yl)benzamide
• 别名: N-(2-furylmethyl)-4-(4-methylpiperazin-1-yl)-N-prop-2-yn-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0014532029
• LogD (pH = 7.4): 1.7203563
• Log P: 2.2392044
• 摩尔折射率: 99.9922 cm^3
• 极化性: 37.026745 Å^3
• 极化表面积: 39.93 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.6
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6