5-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 421131
• 分子式: C22H21FN2O4
• 平均质量: 396.4115432
• 单一同位素质量: 396.14853538
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1onc(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H21FN2O4/c1-27-19-5-2-4-16-14-25(10-3-11-28-21(16)19)22(26)20-13-18(24-29-20)12-15-6-8-17(23)9-7-15/h2,4-9,13H,3,10-12,14H2,1H3
• InChIKey: FQCFQFUBZGMIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[3-(4-fluorobenzyl)-5-isoxazolyl]carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9617617
• LogD (pH = 7.4): 2.961762
• Log P: 2.9617622
• 摩尔折射率: 106.2145 cm^3
• 极化性: 39.645485 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: -4.69
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3