N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 381282
• 分子式: C26H32N4O5S
• 平均质量: 512.62108
• 单一同位素质量: 512.20934114
• SMILES: N(C(=O)Cn1nccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN([C@H]2CCCCNC2=O)C(=O)Cn2cccn2)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C26H32N4O5S/c1-33-22-14-20(15-23(34-2)25(22)35-12-7-19-8-13-36-18-19)16-30(21-6-3-4-9-27-26(21)32)24(31)17-29-11-5-10-28-29/h5,8,10-11,13-15,18,21H,3-4,6-7,9,12,16-17H2,1-2H3,(H,27,32)/t21-/m0/s1
• InChIKey: JDELFYSFEJZCLF-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(pyrazol-1-yl)acetamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.591253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.521461
• LogD (pH = 7.4): 2.5215719
• Log P: 2.5215735
• 摩尔折射率: 147.828 cm^3
• 极化性: 52.606224 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.85
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 9