(1H-imidazol-2-ylmethyl)[(8-methoxy-2H-chromen-3-yl)methyl]methylamine

• ChemBase编号: 351836
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: O1c2c(C=C(C1)CN(Cc1ncc[nH]1)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H19N3O2/c1-19(10-15-17-6-7-18-15)9-12-8-13-4-3-5-14(20-2)16(13)21-11-12/h3-8H,9-11H2,1-2H3,(H,17,18)
• InChIKey: JYXZOECTFCYRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)[(8-methoxy-2H-chromen-3-yl)methyl]methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)[(8-methoxy-2H-chromen-3-yl)methyl]methylamine
• 别名: (1H-imidazol-2-ylmethyl)[(8-methoxy-2H-chromen-3-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 12.618477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34916663
• LogD (pH = 7.4): 1.3018119
• Log P: 1.3695525
• 摩尔折射率: 82.5355 cm^3
• 极化性: 31.60828 Å^3
• 极化表面积: 50.38 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: 2.08
• LOG S: -2.05
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5