5-methyl-2-(4-phenylphenyl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole

• ChemBase编号: 395442
• 分子式: C24H23N3OS
• 平均质量: 401.52392
• 单一同位素质量: 401.15618337
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1C(c2nccs2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nccs1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H23N3OS/c1-17-21(16-27-14-5-8-22(27)24-25-13-15-29-24)26-23(28-17)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-13,15,22H,5,8,14,16H2,1H3
• InChIKey: VLNDUOWLHIJJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(4-phenylphenyl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 5-methyl-2-(4-phenylphenyl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• 别名: 2-(4-biphenylyl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8213863
• LogD (pH = 7.4): 4.829448
• Log P: 4.883749
• 摩尔折射率: 126.6097 cm^3
• 极化性: 46.70565 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.31
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5