8-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 477858
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1onc(c1)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)Cc1onc(c1)C
• InChI: InChI=1S/C20H25N3O4/c1-16-13-18(27-21-16)14-22-9-7-20(8-10-22)15-23(19(24)26-20)11-12-25-17-5-3-2-4-6-17/h2-6,13H,7-12,14-15H2,1H3
• InChIKey: BCSNOHOAUIGAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-methylisoxazol-5-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5200116
• LogD (pH = 7.4): 1.1658618
• Log P: 1.5998442
• 摩尔折射率: 100.3304 cm^3
• 极化性: 38.754868 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.81
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6