N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 676274
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: n1(CC(=O)N(Cc2cc(OCc3sccc3)c(cc2)OC)C2CCCC2)nccc1C
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)Cn1nccc1C)C1CCCC1
• InChI: InChI=1S/C24H29N3O3S/c1-18-11-12-25-27(18)16-24(28)26(20-6-3-4-7-20)15-19-9-10-22(29-2)23(14-19)30-17-21-8-5-13-31-21/h5,8-14,20H,3-4,6-7,15-17H2,1-2H3
• InChIKey: RKBXRMIQGTVJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.119924
• LogD (pH = 7.4): 4.120243
• Log P: 4.120247
• 摩尔折射率: 133.266 cm^3
• 极化性: 46.989372 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.79
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8