({4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

• ChemBase编号: 480928
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: c1([nH]nc(c1)CN1CC(CN(C)C)COCC1)C(C)(C)C
• Canonical SMILES: CN(CC1COCCN(C1)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C16H30N4O/c1-16(2,3)15-8-14(17-18-15)11-20-6-7-21-12-13(10-20)9-19(4)5/h8,13H,6-7,9-12H2,1-5H3,(H,17,18)
• InChIKey: BXGDHFFOESMHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• 别名: ({4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 13.915067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0250728
• LogD (pH = 7.4): -0.5869624
• Log P: 1.6192858
• 摩尔折射率: 87.9603 cm^3
• 极化性: 34.01095 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.08
• LOG S: -2.12
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5