4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 737957
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H24N4O5/c23-15-10-26-9-14(15)21-4-1-5-22(7-6-21)18(25)19-12-2-3-13-16(8-12)27-11-17(24)20-13/h2-3,8,14-15,23H,1,4-7,9-11H2,(H,19,25)(H,20,24)/t14-,15-/m0/s1
• InChIKey: WJHAJJVTDJAFNR-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.654224
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6209862
• LogD (pH = 7.4): -1.0518368
• Log P: -0.7758581
• 摩尔折射率: 99.7809 cm^3
• 极化性: 37.381252 Å^3
• 极化表面积: 103.37 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: 6
• 质子供体: 3
• Log P: -0.44
• LOG S: -2.88
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 2