N-{[3-(trifluoromethyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 761370
• 分子式: C17H16F3NO
• 平均质量: 307.3102496
• 单一同位素质量: 307.1183988
• SMILES: C(c1cc(CNC2Cc3c(OC2)cccc3)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CNC1COc2c(C1)cccc2)(F)F
• InChI: InChI=1S/C17H16F3NO/c18-17(19,20)14-6-3-4-12(8-14)10-21-15-9-13-5-1-2-7-16(13)22-11-15/h1-8,15,21H,9-11H2
• InChIKey: FSIPDCLULDRLOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(trifluoromethyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-{[3-(trifluoromethyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: 3,4-dihydro-2H-chromen-3-yl[3-(trifluoromethyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0665792
• LogD (pH = 7.4): 2.449421
• Log P: 4.153148
• 摩尔折射率: 78.8117 cm^3
• 极化性: 29.65508 Å^3
• 极化表面积: 21.26 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: 2
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.34
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 3