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

• ChemBase编号: 575448
• 分子式: C18H19F2NO3
• 平均质量: 335.3451664
• 单一同位素质量: 335.13329991
• SMILES: O1c2c(CC(NCc3ccc(OC(F)F)cc3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C18H19F2NO3/c1-22-16-4-2-3-13-9-14(11-23-17(13)16)21-10-12-5-7-15(8-6-12)24-18(19)20/h2-8,14,18,21H,9-11H2,1H3
• InChIKey: BLKSCLBGHXOAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(difluoromethoxy)phenyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-{[4-(difluoromethoxy)phenyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: N-[4-(difluoromethoxy)benzyl]-8-methoxy-3-chromanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79623604
• LogD (pH = 7.4): 2.1704776
• Log P: 3.8867157
• 摩尔折射率: 85.7733 cm^3
• 极化性: 33.1579 Å^3
• 极化表面积: 39.72 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.51
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 4