5-[2-(difluoromethoxy)benzoyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 394568
• 分子式: C19H19F2NO4
• 平均质量: 363.3552664
• 单一同位素质量: 363.12821453
• SMILES: C(=O)(N1Cc2c(OCCC1)c(OC)ccc2)c1c(OC(F)F)cccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C19H19F2NO4/c1-24-16-9-4-6-13-12-22(10-5-11-25-17(13)16)18(23)14-7-2-3-8-15(14)26-19(20)21/h2-4,6-9,19H,5,10-12H2,1H3
• InChIKey: PMBIHHFPWUYPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(difluoromethoxy)benzoyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-[2-(difluoromethoxy)benzoyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[2-(difluoromethoxy)benzoyl]-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): 3.3378906
• LogD (pH = 7.4): 3.3378906
• Log P: 3.3378906
• 摩尔折射率: 91.8373 cm^3
• 极化性: 34.614185 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4