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

• ChemBase编号: 470580
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(nc(c(o1)C)CN1CCC2(N=C(NC2=O)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-12-16(22-17(26-12)14-5-3-4-6-15(14)20)11-24-9-7-19(8-10-24)18(25)21-13(2)23-19/h3-6H,7-11H2,1-2H3,(H,21,23,25)
• InChIKey: FOVSNORKNDCKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-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): -0.44809914
• LogD (pH = 7.4): 1.2576412
• Log P: 1.7271525
• 摩尔折射率: 109.7733 cm^3
• 极化性: 38.823017 Å^3
• 极化表面积: 70.73 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: 2.33
• LOG S: -3.91
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3