1-(cyclopropylmethyl)-4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine

• ChemBase编号: 352543
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C19H21F2N3O3/c20-16-4-3-14(9-17(16)21)26-12-15-10-18(22-27-15)19(25)24-7-5-23(6-8-24)11-13-1-2-13/h3-4,9-10,13H,1-2,5-8,11-12H2
• InChIKey: MYKSWRTVEWZDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine
• 别名: 1-(cyclopropylmethyl)-4-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68132055
• LogD (pH = 7.4): 2.1933415
• Log P: 2.4215376
• 摩尔折射率: 95.378 cm^3
• 极化性: 35.546535 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: 2.78
• LOG S: -3.22
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6