3-[(3-ethyl-5-hydroxyadamantan-1-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 731227
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C12(C(=O)NCCC(=O)Nc3nccs3)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C19H27N3O3S/c1-2-17-7-13-8-18(10-17,12-19(25,9-13)11-17)15(24)20-4-3-14(23)22-16-21-5-6-26-16/h5-6,13,25H,2-4,7-12H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: LVFADNXJBOMYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethyl-5-hydroxyadamantan-1-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[(3-ethyl-5-hydroxyadamantan-1-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-ethyl-5-hydroxy-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.768773
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7182516
• LogD (pH = 7.4): 1.7180824
• Log P: 1.718259
• 摩尔折射率: 99.6084 cm^3
• 极化性: 38.481865 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.21
• LOG S: -3.84
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 6