4-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 758160
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C14H15N3O3S/c18-11-7-17(4-5-20-8-11)14(19)12-9-21-13(16-12)10-2-1-3-15-6-10/h1-3,6,9,11,18H,4-5,7-8H2
• InChIKey: HSIGKVNHXASFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.262397
• LogD (pH = 7.4): 0.27399334
• Log P: 0.2741438
• 摩尔折射率: 87.7479 cm^3
• 极化性: 30.18779 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.04
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2