4-(hydroxymethyl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}azepan-4-ol

• ChemBase编号: 851305
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: c1(ncc(s1)CN1CCC(O)(CO)CCC1)N1CCOCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C15H25N3O3S/c19-12-15(20)2-1-4-17(5-3-15)11-13-10-16-14(22-13)18-6-8-21-9-7-18/h10,19-20H,1-9,11-12H2
• InChIKey: BYVWHRJHDTXYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.836431
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2546747
• LogD (pH = 7.4): -0.480979
• Log P: 0.34875715
• 摩尔折射率: 87.1204 cm^3
• 极化性: 33.39397 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.86
• LOG S: 0.48
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4