N-(2-hydroxyethyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 655864
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: C(=O)(N(Cc1nccs1)CCO)C1N(C)CCCCC1
• Canonical SMILES: OCCN(C(=O)C1CCCCCN1C)Cc1nccs1
• InChI: InChI=1S/C14H23N3O2S/c1-16-7-4-2-3-5-12(16)14(19)17(8-9-18)11-13-15-6-10-20-13/h6,10,12,18H,2-5,7-9,11H2,1H3
• InChIKey: UPYRMYPWLJIVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)azepane-2-carboxamide
• 别名: N-(2-hydroxyethyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)azepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4623533
• LogD (pH = 7.4): 0.19624807
• Log P: 0.5817837
• 摩尔折射率: 79.6169 cm^3
• 极化性: 31.015644 Å^3
• 极化表面积: 56.67 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: 1.68
• LOG S: -2.8
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5