4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(pyridin-3-yl)ethyl]morpholine-2-carboxamide

• ChemBase编号: 731648
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(ccn1)C)CN1CC(C(=O)NCCc2cnccc2)OCC1
• Canonical SMILES: O=C(C1OCCN(C1)Cc1nccn1C)NCCc1cccnc1
• InChI: InChI=1S/C17H23N5O2/c1-21-8-7-19-16(21)13-22-9-10-24-15(12-22)17(23)20-6-4-14-3-2-5-18-11-14/h2-3,5,7-8,11,15H,4,6,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: FRWNZUSXSQPUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(pyridin-3-yl)ethyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-N-[2-(pyridin-3-yl)ethyl]morpholine-2-carboxamide
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(3-pyridinyl)ethyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.865991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93415916
• LogD (pH = 7.4): -0.24571855
• Log P: -0.22335044
• 摩尔折射率: 90.6132 cm^3
• 极化性: 35.03795 Å^3
• 极化表面积: 72.28 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: -0.4
• LOG S: -1.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6