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

• ChemBase编号: 765124
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)N(CCN1CCCCC1)C
• InChI: InChI=1S/C17H28N4O3/c1-19(7-8-20-5-3-2-4-6-20)17(22)16-13-15(24-18-16)14-21-9-11-23-12-10-21/h13H,2-12,14H2,1H3
• InChIKey: FOJVRHVFQUVKQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.15204
• LogD (pH = 7.4): -0.22045861
• Log P: 0.53354204
• 摩尔折射率: 93.6556 cm^3
• 极化性: 35.41021 Å^3
• 极化表面积: 62.05 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: 0
• Log P: -1.33
• LOG S: -1.83
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6