5-(2,5-difluorobenzoyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 847276
• 分子式: C18H17F2NO3
• 平均质量: 333.3292864
• 单一同位素质量: 333.11764985
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C18H17F2NO3/c1-23-16-5-2-4-12-11-21(8-3-9-24-17(12)16)18(22)14-10-13(19)6-7-15(14)20/h2,4-7,10H,3,8-9,11H2,1H3
• InChIKey: GJYVRXWTIDNUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-difluorobenzoyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(2,5-difluorobenzoyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-(2,5-difluorobenzoyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8542075
• LogD (pH = 7.4): 2.8542075
• Log P: 2.8542075
• 摩尔折射率: 85.798 cm^3
• 极化性: 31.997221 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.47
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2