N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 527747
• 分子式: C26H26FN3O3
• 平均质量: 447.5013432
• 单一同位素质量: 447.19581993
• SMILES: N(C(=O)c1cnccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCc2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1cccc(c1)CN(C(=O)c1cccnc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H26FN3O3/c27-22-9-3-7-20(14-22)18-33-23-10-4-6-19(15-23)17-30(24-11-1-2-13-29-25(24)31)26(32)21-8-5-12-28-16-21/h3-10,12,14-16,24H,1-2,11,13,17-18H2,(H,29,31)/t24-/m0/s1
• InChIKey: VKWWFZHSYSXUNB-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide
• 别名: N-{3-[(3-fluorobenzyl)oxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.680562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4397233
• LogD (pH = 7.4): 3.44452
• Log P: 3.444582
• 摩尔折射率: 123.3685 cm^3
• 极化性: 46.99692 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.0
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7