[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 781251
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1(c(ncc1)C)CCN(Cc1c(cc2c(c1)OCCCO2)OC)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(CCn1ccnc1C)C
• InChI: InChI=1S/C18H25N3O3/c1-14-19-5-6-21(14)8-7-20(2)13-15-11-17-18(12-16(15)22-3)24-10-4-9-23-17/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: PRCGHBOAJJEIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4137177
• LogD (pH = 7.4): 0.7564691
• Log P: 1.3600552
• 摩尔折射率: 93.2679 cm^3
• 极化性: 35.97875 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.27
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6