2-(phenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 328556
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)nc(oc1)COc1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C18H17N3O3S/c22-18(21-9-4-7-15(21)17-19-8-10-25-17)14-11-24-16(20-14)12-23-13-5-2-1-3-6-13/h1-3,5-6,8,10-11,15H,4,7,9,12H2
• InChIKey: HMWPATVXFXEGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-(phenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole
• 别名: 2-(phenoxymethyl)-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3129694
• LogD (pH = 7.4): 2.3131323
• Log P: 2.3131344
• 摩尔折射率: 92.1043 cm^3
• 极化性: 35.32653 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.52
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5