N-[2-(3-ethylpiperazine-1-carbonyl)phenyl]-5-methylfuran-2-carboxamide

• ChemBase编号: 614837
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(c1c(NC(=O)c2oc(cc2)C)cccc1)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1ccccc1NC(=O)c1ccc(o1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-14-12-22(11-10-20-14)19(24)15-6-4-5-7-16(15)21-18(23)17-9-8-13(2)25-17/h4-9,14,20H,3,10-12H2,1-2H3,(H,21,23)
• InChIKey: RCGXZKOHLQNXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethylpiperazine-1-carbonyl)phenyl]-5-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-ethylpiperazine-1-carbonyl)phenyl]-5-methylfuran-2-carboxamide
• 别名: N-{2-[(3-ethylpiperazin-1-yl)carbonyl]phenyl}-5-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.68907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21618275
• LogD (pH = 7.4): 1.9501725
• Log P: 2.6761
• 摩尔折射率: 97.7021 cm^3
• 极化性: 36.26416 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.93
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4