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

• ChemBase编号: 537080
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(nccc1)c1ccc(CNC2Cc3c(OC2)c(OC)ccc3)cc1
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H21N3O2/c1-24-19-5-2-4-16-12-17(14-25-20(16)19)21-13-15-6-8-18(9-7-15)23-11-3-10-22-23/h2-11,17,21H,12-14H2,1H3
• InChIKey: KUZSYCCXFIRHLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08013569
• LogD (pH = 7.4): 1.3702282
• Log P: 3.203447
• 摩尔折射率: 97.6629 cm^3
• 极化性: 38.290707 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.03
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4