N-[1-(3-methylpyridin-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 703351
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(c1ncccc1C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC(c1ncccc1C)C
• InChI: InChI=1S/C17H22N4O3/c1-12-4-3-5-18-16(12)13(2)19-17(22)15-10-14(24-20-15)11-21-6-8-23-9-7-21/h3-5,10,13H,6-9,11H2,1-2H3,(H,19,22)
• InChIKey: LLXFXASGKCLBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(3-methylpyridin-2-yl)ethyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.216539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8925283
• LogD (pH = 7.4): 1.1080396
• Log P: 1.1113136
• 摩尔折射率: 90.0664 cm^3
• 极化性: 34.026356 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.92
• LOG S: -0.83
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5