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

• ChemBase编号: 534740
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1n(cc(c1)CCN(Cc1c(cc2c(c1)OCCCO2)OC)C)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H25N3O3/c1-20(6-5-14-11-19-21(2)12-14)13-15-9-17-18(10-16(15)22-3)24-8-4-7-23-17/h9-12H,4-8,13H2,1-3H3
• InChIKey: FFAQNCHDECCHOD-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-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.81020945
• LogD (pH = 7.4): 0.9628319
• Log P: 1.771058
• 摩尔折射率: 105.1577 cm^3
• 极化性: 35.97175 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