4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 635984
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C19H23N3O4/c1-14-16(17(21-26-14)15-5-3-2-4-6-15)18(23)22-8-10-25-19(12-22)11-20-7-9-24-13-19/h2-6,20H,7-13H2,1H3
• InChIKey: VUPXTHIUSDMVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9742488
• LogD (pH = 7.4): -0.4831255
• Log P: 1.0505521
• 摩尔折射率: 96.7189 cm^3
• 极化性: 38.060528 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.48
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 2