4-(1,4-dioxan-2-ylmethyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 780365
• 分子式: C13H14FNO4
• 平均质量: 267.2529632
• 单一同位素质量: 267.09068615
• SMILES: N1(c2c(OCC1=O)ccc(c2)F)CC1OCCOC1
• Canonical SMILES: Fc1ccc2c(c1)N(CC1COCCO1)C(=O)CO2
• InChI: InChI=1S/C13H14FNO4/c14-9-1-2-12-11(5-9)15(13(16)8-19-12)6-10-7-17-3-4-18-10/h1-2,5,10H,3-4,6-8H2
• InChIKey: XFWHAYLUAUANFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-2H-1,4-benzoxazin-3-one
• 别名: 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55567306
• LogD (pH = 7.4): 0.55567306
• Log P: 0.55567306
• 摩尔折射率: 63.9456 cm^3
• 极化性: 24.822771 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.19
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2