4-[(6-methoxypyridin-3-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 396284
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: C1(C(=O)N)CN(Cc2cnc(cc2)OC)CCO1
• Canonical SMILES: COc1ccc(cn1)CN1CCOC(C1)C(=O)N
• InChI: InChI=1S/C12H17N3O3/c1-17-11-3-2-9(6-14-11)7-15-4-5-18-10(8-15)12(13)16/h2-3,6,10H,4-5,7-8H2,1H3,(H2,13,16)
• InChIKey: SLCXEKBKTJKNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxypyridin-3-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[(6-methoxypyridin-3-yl)methyl]morpholine-2-carboxamide
• 别名: 4-[(6-methoxypyridin-3-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.082354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89481264
• LogD (pH = 7.4): -0.22275728
• Log P: -0.20174704
• 摩尔折射率: 65.9471 cm^3
• 极化性: 25.729797 Å^3
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.57
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 4