7-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 726481
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1c(oc(c1CN1CC2(OC(=O)NC2)CCC1)C)c1sccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C16H19N3O3S/c1-11-12(18-14(21-11)13-4-2-7-23-13)8-19-6-3-5-16(10-19)9-17-15(20)22-16/h2,4,7H,3,5-6,8-10H2,1H3,(H,17,20)
• InChIKey: NCWMYPYQDDOFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.679179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23103264
• LogD (pH = 7.4): 1.6348395
• Log P: 1.7984477
• 摩尔折射率: 96.0781 cm^3
• 极化性: 33.769016 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.15
• LOG S: -2.46
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3