[(6-chloro-2H-chromen-3-yl)methyl](ethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 484382
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(n(ccn1)C)CN(CC1=Cc2c(OC1)ccc(c2)Cl)CC
• Canonical SMILES: CCN(Cc1nccn1C)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C17H20ClN3O/c1-3-21(11-17-19-6-7-20(17)2)10-13-8-14-9-15(18)4-5-16(14)22-12-13/h4-9H,3,10-12H2,1-2H3
• InChIKey: SVPDLUGETLQYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-chromen-3-yl)methyl](ethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(6-chloro-2H-chromen-3-yl)methyl](ethyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-[(6-chloro-2H-chromen-3-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4830431
• LogD (pH = 7.4): 2.61154
• Log P: 2.7117524
• 摩尔折射率: 90.5224 cm^3
• 极化性: 34.547695 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.6
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5