N-[(4-hydroxyazepan-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 846570
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C14H23N3O2S/c1-2-4-12-17-11(9-20-12)13(18)16-10-14(19)5-3-7-15-8-6-14/h9,15,19H,2-8,10H2,1H3,(H,16,18)
• InChIKey: FAQGIECMPCTHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.154158
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4517844
• LogD (pH = 7.4): -1.6028178
• Log P: 0.75516206
• 摩尔折射率: 79.521 cm^3
• 极化性: 30.74014 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 0.45
• LOG S: -1.75
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5