N-ethyl-2-{4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperazin-1-yl}acetamide

• ChemBase编号: 641078
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CCN(CC(=O)NCC)CC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O4/c1-3-22-20(25)14-23-9-11-24(12-10-23)21(26)18-8-13-27-19(18)15-28-17-6-4-16(2)5-7-17/h4-8,13H,3,9-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: USLMOUSGUZSTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-(4-{2-[(4-methylphenoxy)methyl]-3-furoyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.703944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3125416
• LogD (pH = 7.4): 1.507209
• Log P: 1.5103524
• 摩尔折射率: 107.0399 cm^3
• 极化性: 40.66032 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.09
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7