2-methoxy-6-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenol

• ChemBase编号: 351585
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(cn(nc1)C)CN(Cc1c(c(OC)ccc1)O)CCOC
• Canonical SMILES: COCCN(Cc1cccc(c1O)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C16H23N3O3/c1-18-10-13(9-17-18)11-19(7-8-21-2)12-14-5-4-6-15(22-3)16(14)20/h4-6,9-10,20H,7-8,11-12H2,1-3H3
• InChIKey: NSAWKCSVOLBAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}phenol
• 别名: 2-methoxy-6-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.23862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7829976
• LogD (pH = 7.4): 0.94842416
• Log P: 1.2997415
• 摩尔折射率: 97.6043 cm^3
• 极化性: 33.03831 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.31
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 8