N-[(2-fluoro-5-methoxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 558198
• 分子式: C18H20FNO3
• 平均质量: 317.3547032
• 单一同位素质量: 317.14272173
• SMILES: O1c2c(CC(NCc3c(ccc(c3)OC)F)C1)cccc2OC
• Canonical SMILES: COc1ccc(c(c1)CNC1COc2c(C1)cccc2OC)F
• InChI: InChI=1S/C18H20FNO3/c1-21-15-6-7-16(19)13(9-15)10-20-14-8-12-4-3-5-17(22-2)18(12)23-11-14/h3-7,9,14,20H,8,10-11H2,1-2H3
• InChIKey: YGNAEQMTJZTBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluoro-5-methoxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-[(2-fluoro-5-methoxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (2-fluoro-5-methoxybenzyl)(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36613855
• LogD (pH = 7.4): 2.0652905
• Log P: 3.1026592
• 摩尔折射率: 85.9808 cm^3
• 极化性: 33.379063 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -2.89
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 3