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

• ChemBase编号: 737770
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C2OCCC2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C25H32N2O5/c1-26(24(28)22-8-4-14-31-22)21(17-18-6-3-7-20(16-18)30-2)19-10-12-27(13-11-19)25(29)23-9-5-15-32-23/h3-4,6-8,14,16,19,21,23H,5,9-13,15,17H2,1-2H3
• InChIKey: JUPVLGUAFWODGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.953323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4046485
• LogD (pH = 7.4): 2.4046485
• Log P: 2.4046485
• 摩尔折射率: 121.1017 cm^3
• 极化性: 46.55138 Å^3
• 极化表面积: 72.22 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: 0
• Log P: 1.77
• LOG S: -2.75
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6