2-[4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 415566
• 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)C)C)C(=O)N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)c1oc2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)21-18(24)12-22-7-9-23(10-8-22)20(25)19-15(4)16-11-14(3)5-6-17(16)26-19/h5-6,11,13H,7-10,12H2,1-4H3,(H,21,24)
• InChIKey: UBNWJLPVJLOWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-isopropylacetamide
• 别名: 2-{4-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-1-piperazinyl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.111148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6968528
• LogD (pH = 7.4): 1.8893254
• Log P: 1.8924248
• 摩尔折射率: 101.7518 cm^3
• 极化性: 39.652126 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.42
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3