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

• ChemBase编号: 378463
• 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)NCCc1ncccc1C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCCc1ncccc1C
• InChI: InChI=1S/C17H22N4O3/c1-13-3-2-5-18-15(13)4-6-19-17(22)16-11-14(24-20-16)12-21-7-9-23-10-8-21/h2-3,5,11H,4,6-10,12H2,1H3,(H,19,22)
• InChIKey: KYBSBCPFCNKFDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4774793
• LogD (pH = 7.4): 0.77497876
• Log P: 0.77956206
• 摩尔折射率: 90.2719 cm^3
• 极化性: 34.028076 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -1.34
• LOG S: -0.47
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6