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

• ChemBase编号: 850122
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H26N4O4/c1-2-27-18-5-4-15(10-14(18)11-20)21-19(25)23-7-3-6-22(8-9-23)16-12-26-13-17(16)24/h4-5,10,16-17,24H,2-3,6-9,12-13H2,1H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: QNJRDBQUGGPWHW-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.388669
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3550735
• LogD (pH = 7.4): 0.21815313
• Log P: 0.49800664
• 摩尔折射率: 101.9472 cm^3
• 极化性: 38.68975 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.88
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4