N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 864617
• 分子式: C24H25FN4O3S
• 平均质量: 468.5437032
• 单一同位素质量: 468.1631399
• SMILES: N(C(=O)c1nsnc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1nsnc1)Cc1cccc(c1)OCCc1ccccc1F
• InChI: InChI=1S/C24H25FN4O3S/c25-20-9-2-1-7-18(20)11-13-32-19-8-5-6-17(14-19)16-29(24(31)21-15-27-33-28-21)22-10-3-4-12-26-23(22)30/h1-2,5-9,14-15,22H,3-4,10-13,16H2,(H,26,30)/t22-/m0/s1
• InChIKey: RPSRLIGJMHMVGI-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-thiadiazole-3-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.083846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7192175
• LogD (pH = 7.4): 3.7192166
• Log P: 3.7192175
• 摩尔折射率: 124.6846 cm^3
• 极化性: 46.69152 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.59
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8