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

• ChemBase编号: 344873
• 分子式: C26H33N5O4S
• 平均质量: 511.63632
• 单一同位素质量: 511.22532556
• SMILES: n1(CC(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCc2c(ncs2)C)OC)nccc1C
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cn1nccc1C
• InChI: InChI=1S/C26H33N5O4S/c1-18-9-12-29-31(18)16-25(32)30(21-6-4-5-11-27-26(21)33)15-20-7-8-22(23(14-20)34-3)35-13-10-24-19(2)28-17-36-24/h7-9,12,14,17,21H,4-6,10-11,13,15-16H2,1-3H3,(H,27,33)/t21-/m0/s1
• InChIKey: VMXPRCKZUULZHY-NRFANRHFSA-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)-2-(5-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-2-(5-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.745651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0193884
• LogD (pH = 7.4): 2.0209465
• Log P: 2.0209665
• 摩尔折射率: 149.1031 cm^3
• 极化性: 52.729656 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.86
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9