N-[2-(3-methoxyphenyl)-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 541238
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2cc3nccnc3cc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C29H30N4O4/c1-32(29(35)27-7-4-16-37-27)26(18-20-5-3-6-23(17-20)36-2)21-10-14-33(15-11-21)28(34)22-8-9-24-25(19-22)31-13-12-30-24/h3-9,12-13,16-17,19,21,26H,10-11,14-15,18H2,1-2H3
• InChIKey: PPGGWVCEWJTCNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(6-quinoxalinylcarbonyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1410058
• LogD (pH = 7.4): 3.141023
• Log P: 3.1410232
• 摩尔折射率: 139.4249 cm^3
• 极化性: 54.30103 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -5.12
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6