N-methyl-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 658164
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C15H23N3O4/c1-17(10-12-3-2-6-21-12)15(19)14-9-13(22-16-14)11-18-4-7-20-8-5-18/h9,12H,2-8,10-11H2,1H3
• InChIKey: JONGFRHMMKZGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-(morpholin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08751069
• LogD (pH = 7.4): 0.08049672
• Log P: 0.083120435
• 摩尔折射率: 81.7492 cm^3
• 极化性: 30.945574 Å^3
• 极化表面积: 68.04 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: -2.74
• LOG S: -0.43
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5