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

• ChemBase编号: 575151
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(CN1CCCCC1)(C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC(CN1CCCCC1)(C)C
• InChI: InChI=1S/C18H30N4O3/c1-18(2,14-22-6-4-3-5-7-22)19-17(23)16-12-15(25-20-16)13-21-8-10-24-11-9-21/h12H,3-11,13-14H2,1-2H3,(H,19,23)
• InChIKey: MDAIISWKDQGAIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.454932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0457954
• LogD (pH = 7.4): -0.13492075
• Log P: 1.0070177
• 摩尔折射率: 97.8159 cm^3
• 极化性: 37.245388 Å^3
• 极化表面积: 70.84 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: -0.75
• LOG S: -2.42
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6