N-ethyl-4-methyl-5-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 515146
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C16H23N5O2S/c1-3-17-16-19-12(2)14(24-16)15(22)20-7-5-9-23-13(10-20)11-21-8-4-6-18-21/h4,6,8,13H,3,5,7,9-11H2,1-2H3,(H,17,19)
• InChIKey: WHFWCGIFXRGIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.340568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8381734
• LogD (pH = 7.4): 0.83848006
• Log P: 0.838484
• 摩尔折射率: 105.532 cm^3
• 极化性: 35.018806 Å^3
• 极化表面积: 72.28 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: -0.23
• LOG S: -2.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5