1-methyl-4-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 334892
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C)noc(c1)CN1CCOCC1
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C14H20N4O4/c1-16-2-3-18(10-13(16)19)14(20)12-8-11(22-15-12)9-17-4-6-21-7-5-17/h8H,2-7,9-10H2,1H3
• InChIKey: ZMBYHHLZJSOSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-methyl-4-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• 别名: 1-methyl-4-{[5-(morpholin-4-ylmethyl)isoxazol-3-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.483278
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5591512
• LogD (pH = 7.4): -1.391223
• Log P: -1.3886007
• 摩尔折射率: 79.2257 cm^3
• 极化性: 29.674042 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -3.81
• LOG S: 0.49
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 3