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

• ChemBase编号: 525235
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(cn(nc1)C)CN(Cc1c(cc2c(c1)OCCCO2)OC)CC(C)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)11-23(13-16-10-21-22(3)12-16)14-17-8-19-20(9-18(17)24-4)26-7-5-6-25-19/h8-10,12,15H,5-7,11,13-14H2,1-4H3
• InChIKey: SJZVUZQXEMXUGU-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][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4687975
• LogD (pH = 7.4): 2.1949842
• Log P: 2.7266998
• 摩尔折射率: 114.1469 cm^3
• 极化性: 39.72621 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.47
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7