7-chloro-4-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 558462
• 分子式: C20H16ClFN2O4
• 平均质量: 402.8034432
• 单一同位素质量: 402.0782629
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C20H16ClFN2O4/c21-14-5-6-17-13(9-14)10-24(7-8-26-17)20(25)16-11-28-19(23-16)12-27-18-4-2-1-3-15(18)22/h1-6,9,11H,7-8,10,12H2
• InChIKey: HVLOGZBPEDFQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-({2-[(2-fluorophenoxy)methyl]-1,3-oxazol-4-yl}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): 3.3809717
• LogD (pH = 7.4): 3.3809717
• Log P: 3.3809717
• 摩尔折射率: 99.798 cm^3
• 极化性: 37.97917 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: 3.5
• LOG S: -3.73
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4