4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 368318
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)16-19-13(3)15(24-16)17(22)20-7-5-9-23-14(10-20)11-21-8-4-6-18-21/h4,6,8,12,14H,5,7,9-11H2,1-3H3
• InChIKey: BMRODGKQTDPODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6910509
• LogD (pH = 7.4): 1.6912324
• Log P: 1.6912347
• 摩尔折射率: 104.7584 cm^3
• 极化性: 35.620834 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4