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

• ChemBase编号: 333745
• 分子式: C25H31N5O4S
• 平均质量: 497.60974
• 单一同位素质量: 497.2096755
• SMILES: N(C(=O)Cn1nccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cn1cccn1
• InChI: InChI=1S/C25H31N5O4S/c1-18-23(35-17-27-18)9-13-34-21-8-7-19(14-22(21)33-2)15-30(20-6-3-4-10-26-25(20)32)24(31)16-29-12-5-11-28-29/h5,7-8,11-12,14,17,20H,3-4,6,9-10,13,15-16H2,1-2H3,(H,26,32)/t20-/m0/s1
• InChIKey: LMJIZDDRSRLABE-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.684126
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8200376
• LogD (pH = 7.4): 1.8213876
• Log P: 1.8214052
• 摩尔折射率: 143.9534 cm^3
• 极化性: 50.972286 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.41
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9