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

• ChemBase编号: 825035
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C(C(=O)N3CCOCC3)CNCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCNCC1C(=O)N1CCOCC1
• InChI: InChI=1S/C20H25N3O4/c1-13-3-4-15-14(2)18(27-17(15)11-13)20(25)23-6-5-21-12-16(23)19(24)22-7-9-26-10-8-22/h3-4,11,16,21H,5-10,12H2,1-2H3
• InChIKey: BKXVVZQVWMJOIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.793554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6182928
• LogD (pH = 7.4): 0.7869187
• Log P: 0.95312583
• 摩尔折射率: 101.0062 cm^3
• 极化性: 39.62571 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.36
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2