3-methyl-8-(3-phenyl-1,2-oxazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 622266
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c(noc1)c1ccccc1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C19H21N3O4/c1-21-13-19(26-18(21)24)8-5-10-22(11-9-19)17(23)15-12-25-20-16(15)14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11,13H2,1H3
• InChIKey: GVFDJXTYAUKPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(3-phenyl-1,2-oxazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(3-phenyl-1,2-oxazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(3-phenyl-4-isoxazolyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8114573
• LogD (pH = 7.4): 1.8114574
• Log P: 1.8114574
• 摩尔折射率: 95.0471 cm^3
• 极化性: 37.137875 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: -0.06
• LOG S: -3.05
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2