4-fluoro-2-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}phenol

• ChemBase编号: 503779
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(CN(Cc2occc2)CCN2CCOCC2)c(ccc(c1)F)O
• Canonical SMILES: Fc1ccc(c(c1)CN(Cc1ccco1)CCN1CCOCC1)O
• InChI: InChI=1S/C18H23FN2O3/c19-16-3-4-18(22)15(12-16)13-21(14-17-2-1-9-24-17)6-5-20-7-10-23-11-8-20/h1-4,9,12,22H,5-8,10-11,13-14H2
• InChIKey: HJFODJXXUOMHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}phenol
• IUPAC传统名: 4-fluoro-2-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}phenol
• 别名: 4-fluoro-2-{[(2-furylmethyl)(2-morpholin-4-ylethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.783877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22787984
• LogD (pH = 7.4): 1.4693023
• Log P: 1.7601151
• 摩尔折射率: 90.8951 cm^3
• 极化性: 34.808956 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.64
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7