N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-3-methylpyridine-2-carboxamide

• ChemBase编号: 390246
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(Cc2occc2)CC(OCC1)CCNC(=O)c1ncccc1C
• Canonical SMILES: O=C(c1ncccc1C)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H23N3O3/c1-14-4-2-7-19-17(14)18(22)20-8-6-16-13-21(9-11-24-16)12-15-5-3-10-23-15/h2-5,7,10,16H,6,8-9,11-13H2,1H3,(H,20,22)
• InChIKey: FPXUGRXGZGWKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-3-methylpyridine-2-carboxamide
• IUPAC传统名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-3-methylpyridine-2-carboxamide
• 别名: N-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}-3-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.963019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3380843
• LogD (pH = 7.4): 1.3750131
• Log P: 1.4337521
• 摩尔折射率: 91.1781 cm^3
• 极化性: 34.884884 Å^3
• 极化表面积: 67.6 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: 0.78
• LOG S: -2.27
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6