N-cyclooctyl-2-[(2-hydroxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetamide

• ChemBase编号: 421774
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: n1c(scc1)CN(CC(=O)NC1CCCCCCC1)CCO
• Canonical SMILES: OCCN(Cc1nccs1)CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C16H27N3O2S/c20-10-9-19(13-16-17-8-11-22-16)12-15(21)18-14-6-4-2-1-3-5-7-14/h8,11,14,20H,1-7,9-10,12-13H2,(H,18,21)
• InChIKey: PXZPQQBCZXOYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-[(2-hydroxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetamide
• IUPAC传统名: N-cyclooctyl-2-[(2-hydroxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetamide
• 别名: N-cyclooctyl-2-[(2-hydroxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 15.012638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3406175
• LogD (pH = 7.4): 1.5364572
• Log P: 1.5396245
• 摩尔折射率: 88.4481 cm^3
• 极化性: 34.686195 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.41
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7