N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 735897
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C23H26N4O3/c1-16-7-9-18(30-16)14-26-21(28)10-8-17-4-3-13-27(15-17)23(29)19-5-2-6-20-22(19)25-12-11-24-20/h2,5-7,9,11-12,17H,3-4,8,10,13-15H2,1H3,(H,26,28)
• InChIKey: BWLDKJNDAXQMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-[1-(5-quinoxalinylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.868921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7823161
• LogD (pH = 7.4): 1.7823197
• Log P: 1.7823199
• 摩尔折射率: 112.6753 cm^3
• 极化性: 44.16803 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.02
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6