3-methyl-8-(5-phenyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 396070
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H19N3O4/c1-20-12-18(24-17(20)23)7-9-21(10-8-18)16(22)14-11-15(25-19-14)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3
• InChIKey: FULKPQPHPQCXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(5-phenyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-(5-phenyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(5-phenyl-3-isoxazolyl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2140958
• LogD (pH = 7.4): 1.2140958
• Log P: 1.2140958
• 摩尔折射率: 90.28 cm^3
• 极化性: 35.30753 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.07
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2