N-(4-cyano-2,5-difluorophenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 615149
• 分子式: C17H20F2N4O3
• 平均质量: 366.3625064
• 单一同位素质量: 366.15034696
• SMILES: C(=O)(Nc1cc(c(C#N)cc1F)F)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: N#Cc1cc(F)c(cc1F)NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H20F2N4O3/c18-12-7-14(13(19)6-11(12)8-20)21-17(25)23-3-1-2-22(4-5-23)15-9-26-10-16(15)24/h6-7,15-16,24H,1-5,9-10H2,(H,21,25)/t15-,16-/m0/s1
• InChIKey: NAWWMEDYASLCSJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2,5-difluorophenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(4-cyano-2,5-difluorophenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• 别名: N-(4-cyano-2,5-difluorophenyl)-4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.137709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1955346
• LogD (pH = 7.4): 0.33876702
• Log P: 0.5842738
• 摩尔折射率: 91.1682 cm^3
• 极化性: 33.820164 Å^3
• 极化表面积: 88.83 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: 2
• Log P: 1.11
• LOG S: -3.08
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 2