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

• ChemBase编号: 711711
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cc2c(OCCCO2)cc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H31N3O3/c1-5-24-17(3)19(16(2)22-24)15-23(9-12-25-4)14-18-7-8-20-21(13-18)27-11-6-10-26-20/h7-8,13H,5-6,9-12,14-15H2,1-4H3
• InChIKey: MCMJODWJXKBYDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2476742
• LogD (pH = 7.4): 1.9021292
• Log P: 2.280832
• 摩尔折射率: 119.4728 cm^3
• 极化性: 41.425205 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.44
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 8