N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 508595
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: N(C(=O)c1nsnc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1nsnc1)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C24H27N5O3S/c30-23-22(7-1-2-13-26-23)29(24(31)21-16-27-33-28-21)17-19-8-10-20(11-9-19)32-14-4-6-18-5-3-12-25-15-18/h3,5,8-12,15-16,22H,1-2,4,6-7,13-14,17H2,(H,26,30)/t22-/m0/s1
• InChIKey: XGBLXXBXESREBI-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.000689
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5241284
• LogD (pH = 7.4): 2.7979467
• Log P: 2.8034117
• 摩尔折射率: 126.9123 cm^3
• 极化性: 47.939156 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.02
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 9