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

• ChemBase编号: 663352
• 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)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)CCc1ccccn1
• InChI: InChI=1S/C17H22N4O3/c1-20(7-5-14-4-2-3-6-18-14)17(22)16-12-15(24-19-16)13-21-8-10-23-11-9-21/h2-4,6,12H,5,7-11,13H2,1H3
• InChIKey: LZUJTNQYKFVTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-(morpholin-4-ylmethyl)-N-(2-pyridin-2-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): 0.27520102
• LogD (pH = 7.4): 0.48660836
• Log P: 0.48981673
• 摩尔折射率: 90.1274 cm^3
• 极化性: 34.10222 Å^3
• 极化表面积: 71.7 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: -2.05
• LOG S: 0.13
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6