7-methoxy-4-({[3-(trifluoromethyl)phenyl]amino}methyl)-2H-chromen-2-one

• ChemBase编号: 205827
• 分子式: C18H14F3NO3
• 平均质量: 349.3038696
• 单一同位素质量: 349.09257797
• SMILES: c12oc(=O)cc(c1ccc(c2)OC)CNc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H14F3NO3/c1-24-14-5-6-15-11(7-17(23)25-16(15)9-14)10-22-13-4-2-3-12(8-13)18(19,20)21/h2-9,22H,10H2,1H3
• InChIKey: BNBDZWQQSXBABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-4-({[3-(trifluoromethyl)phenyl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 7-methoxy-4-({[3-(trifluoromethyl)phenyl]amino}methyl)chromen-2-one

登记号

• PubChem SID: 164261737
• PubChem CID: 1775015

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4811234
• LogD (pH = 7.4): 3.4866898
• Log P: 3.4867613
• 摩尔折射率: 88.0327 cm^3
• 极化性: 31.876192 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds