8-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 693572
• 分子式: C19H21N3O6
• 平均质量: 387.38654
• 单一同位素质量: 387.14303541
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C19H21N3O6/c1-25-13-3-2-4-14(9-13)26-11-16-21-15(10-27-16)17(23)22-7-5-19(6-8-22)12-20-18(24)28-19/h2-4,9-10H,5-8,11-12H2,1H3,(H,20,24)
• InChIKey: HGEYLWKUBDIJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-({2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.982975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48283616
• LogD (pH = 7.4): 0.48282623
• Log P: 0.4828363
• 摩尔折射率: 96.503 cm^3
• 极化性: 37.258995 Å^3
• 极化表面积: 103.13 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: 7
• 质子供体: 1
• Log P: -0.27
• LOG S: -3.1
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 5