4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(2-methyl-1-benzofuran-7-yl)piperazine-1-carboxamide

• ChemBase编号: 519877
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(N1CC(N(Cc2occc2)CC1)CCO)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C21H25N3O4/c1-15-12-16-4-2-6-19(20(16)28-15)22-21(26)24-9-8-23(17(13-24)7-10-25)14-18-5-3-11-27-18/h2-6,11-12,17,25H,7-10,13-14H2,1H3,(H,22,26)
• InChIKey: LIFAYUXIELPGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(2-methyl-1-benzofuran-7-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(2-methyl-1-benzofuran-7-yl)piperazine-1-carboxamide
• 别名: 4-(2-furylmethyl)-3-(2-hydroxyethyl)-N-(2-methyl-1-benzofuran-7-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.461557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6637964
• LogD (pH = 7.4): 1.6881092
• Log P: 1.7449117
• 摩尔折射率: 107.2634 cm^3
• 极化性: 41.410183 Å^3
• 极化表面积: 82.09 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.61
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 5