2-(2,4-difluorophenoxy)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one

• ChemBase编号: 319073
• 分子式: C19H19F2NO4
• 平均质量: 363.3552664
• 单一同位素质量: 363.12821453
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H19F2NO4/c1-24-17-5-2-4-13-11-22(8-3-9-25-19(13)17)18(23)12-26-16-7-6-14(20)10-15(16)21/h2,4-7,10H,3,8-9,11-12H2,1H3
• InChIKey: PKACHUKCTQYENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)ethanone
• 别名: 5-[(2,4-difluorophenoxy)acetyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 16.536625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5169365
• LogD (pH = 7.4): 2.5169365
• Log P: 2.5169365
• 摩尔折射率: 91.0896 cm^3
• 极化性: 34.754303 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: 3.04
• LOG S: -4.45
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4