3-(2-methylpropyl)-4-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]morpholine

• ChemBase编号: 424638
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(C(=O)N2C(CC(C)C)COCC2)noc(c1)CN1CCOCC1
• Canonical SMILES: CC(CC1COCCN1C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H27N3O4/c1-13(2)9-14-12-23-8-5-20(14)17(21)16-10-15(24-18-16)11-19-3-6-22-7-4-19/h10,13-14H,3-9,11-12H2,1-2H3
• InChIKey: MECCAYBCPPOWCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9461524
• LogD (pH = 7.4): 1.1140937
• Log P: 1.1167161
• 摩尔折射率: 90.6614 cm^3
• 极化性: 34.604984 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: -1.39
• LOG S: -1.78
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5