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

• ChemBase编号: 761759
• 分子式: C19H20F3NO2
• 平均质量: 351.3628096
• 单一同位素质量: 351.14461355
• SMILES: C(c1ccc(cc1)CCNC1Cc2c(OC1)c(OC)ccc2)(F)(F)F
• Canonical SMILES: COc1cccc2c1OCC(C2)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3NO2/c1-24-17-4-2-3-14-11-16(12-25-18(14)17)23-10-9-13-5-7-15(8-6-13)19(20,21)22/h2-8,16,23H,9-12H2,1H3
• InChIKey: XIMVAJNJZMXFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl){2-[4-(trifluoromethyl)phenyl]ethyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0962678
• LogD (pH = 7.4): 2.1022716
• Log P: 4.284138
• 摩尔折射率: 90.0299 cm^3
• 极化性: 33.96356 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.67
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 4