1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase编号: 541211
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C21H25N3O2/c1-16-5-6-18-17(2)20(26-19(18)15-16)21(25)24-13-11-23(12-14-24)10-9-22-7-3-4-8-22/h3-8,15H,9-14H2,1-2H3
• InChIKey: WXQCRGWBUJFYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[2-(pyrrol-1-yl)ethyl]piperazine
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9459885
• LogD (pH = 7.4): 3.2176535
• Log P: 3.329606
• 摩尔折射率: 103.5254 cm^3
• 极化性: 40.150726 Å^3
• 极化表面积: 41.62 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.9
• 极化表面积: 41.62 Å^2
• 可自由旋转的化学键: 4