2-methyl-8-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 720946
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCC2(CC1)N=C(NC2=O)C)C
• InChI: InChI=1S/C20H24N4O2S/c1-13-17(22-18(26-13)15-4-6-16(27-3)7-5-15)12-24-10-8-20(9-11-24)19(25)21-14(2)23-20/h4-7H,8-12H2,1-3H3,(H,21,23,25)
• InChIKey: PTLOIUUTIHNKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46504423
• LogD (pH = 7.4): 1.2528508
• Log P: 1.751325
• 摩尔折射率: 117.7274 cm^3
• 极化性: 41.808098 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.57
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4