[(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl]methylamine

• ChemBase编号: 596508
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(n(nc1)C)C)CN(CC1=Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-16(9-19-21(13)3)11-20(2)10-14-8-15-6-5-7-17(22-4)18(15)23-12-14/h5-9H,10-12H2,1-4H3
• InChIKey: CGQYEZKMJRXIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl]methylamine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl]methylamine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxy-2H-chromen-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.108193375
• LogD (pH = 7.4): 1.587694
• Log P: 2.0422773
• 摩尔折射率: 104.3068 cm^3
• 极化性: 35.124928 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.58
• LOG S: -2.68
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5