4-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carbonyl]morpholine

• ChemBase编号: 741431
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H25N3O4/c1-14-3-4-16-15(2)18(27-17(16)13-14)19(24)21-5-7-22(8-6-21)20(25)23-9-11-26-12-10-23/h3-4,13H,5-12H2,1-2H3
• InChIKey: DVQNLSXQWOXPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carbonyl]morpholine
• IUPAC传统名: 4-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carbonyl]morpholine
• 别名: 4-({4-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3465255
• LogD (pH = 7.4): 1.3465255
• Log P: 1.3465255
• 摩尔折射率: 101.5967 cm^3
• 极化性: 39.241955 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.46
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 1