1-(cyclopropylmethyl)-4-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine

• ChemBase编号: 825773
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C19H21F2N3O3/c20-14-2-1-3-16(18(14)21)26-12-17-22-15(11-27-17)19(25)24-8-6-23(7-9-24)10-13-4-5-13/h1-3,11,13H,4-10,12H2
• InChIKey: ZWRCESJFLNHRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• 别名: 1-(cyclopropylmethyl)-4-({2-[(2,3-difluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43490556
• LogD (pH = 7.4): 1.933464
• Log P: 2.152049
• 摩尔折射率: 94.0949 cm^3
• 极化性: 35.54291 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.85
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6