4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 382603
• 分子式: C20H16F2N2O4
• 平均质量: 386.3488464
• 单一同位素质量: 386.10781344
• SMILES: c1(C(=O)N2Cc3c(OCC2)cccc3)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H16F2N2O4/c21-14-5-6-19(16(22)9-14)27-12-15-10-17(23-28-15)20(25)24-7-8-26-18-4-2-1-3-13(18)11-24/h1-6,9-10H,7-8,11-12H2
• InChIKey: AFKMPOQWYQGXPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1891177
• LogD (pH = 7.4): 3.1891177
• Log P: 3.1891177
• 摩尔折射率: 96.4927 cm^3
• 极化性: 35.81849 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.67
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4