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

• ChemBase编号: 711557
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)noc(c1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)C(c1cccnc1)C
• InChI: InChI=1S/C17H22N4O3/c1-13(14-4-3-5-18-11-14)20(2)17(22)16-10-15(24-19-16)12-21-6-8-23-9-7-21/h3-5,10-11,13H,6-9,12H2,1-2H3
• InChIKey: ALRAYLPDHQPCQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-(morpholin-4-ylmethyl)-N-(1-pyridin-3-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): 0.34846514
• LogD (pH = 7.4): 0.5843272
• Log P: 0.58790714
• 摩尔折射率: 90.369 cm^3
• 极化性: 34.09946 Å^3
• 极化表面积: 71.7 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: 0
• Log P: -2.11
• LOG S: 0.18
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5