4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 715951
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1cccc(c1)c1ncsc1
• InChI: InChI=1S/C19H24N4O3S/c24-18-11-26-10-17(18)22-5-2-6-23(8-7-22)19(25)21-15-4-1-3-14(9-15)16-12-27-13-20-16/h1,3-4,9,12-13,17-18,24H,2,5-8,10-11H2,(H,21,25)/t17-,18-/m0/s1
• InChIKey: GOYFLMMYSOQZKQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.080723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7093778
• LogD (pH = 7.4): 0.85925645
• Log P: 1.1346422
• 摩尔折射率: 104.9864 cm^3
• 极化性: 41.186264 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.83
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3