[(4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine

• ChemBase编号: 636950
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(ncc(c1)CN1CC(CN(C)C)COCC1)c1cc(c(cc1)C)C
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cnn(c1)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H30N4O/c1-16-5-6-20(9-17(16)2)24-14-18(10-21-24)12-23-7-8-25-15-19(13-23)11-22(3)4/h5-6,9-10,14,19H,7-8,11-13,15H2,1-4H3
• InChIKey: HYDPYROKGJCHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• IUPAC传统名: [(4-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• 别名: 1-(4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.405583
• LogD (pH = 7.4): 0.63258755
• Log P: 2.8812337
• 摩尔折射率: 104.6958 cm^3
• 极化性: 40.54524 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.35
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5