3-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]propanamide

• ChemBase编号: 538415
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N1CCN(CCC(=O)N)CC1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C20H27N3O3/c1-3-4-15-5-6-17-16(13-15)14(2)19(26-17)20(25)23-11-9-22(10-12-23)8-7-18(21)24/h5-6,13H,3-4,7-12H2,1-2H3,(H2,21,24)
• InChIKey: KJIFABYNOPIIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]propanamide
• IUPAC传统名: 3-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]propanamide
• 别名: 3-{4-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]-1-piperazinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.66151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6840908
• LogD (pH = 7.4): 1.9201456
• Log P: 2.0215158
• 摩尔折射率: 101.5891 cm^3
• 极化性: 39.65132 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.48
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4