3-methyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 676290
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc(oc1)c1ccccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-19-11-17(23-16(19)21)7-8-20(12-17)9-14-10-22-15(18-14)13-5-3-2-4-6-13/h2-6,10H,7-9,11-12H2,1H3
• InChIKey: LQMZJCCKSMPLTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18812913
• LogD (pH = 7.4): 1.309861
• Log P: 1.5280517
• 摩尔折射率: 94.2906 cm^3
• 极化性: 33.289707 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.87
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3