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

• ChemBase编号: 822898
• 分子式: C24H28N2O3S2
• 平均质量: 456.62072
• 单一同位素质量: 456.15413477
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)Cc1nc(sc1)C
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)Cc1csc(n1)C)C1CCCC1
• InChI: InChI=1S/C24H28N2O3S2/c1-17-25-19(16-31-17)13-24(27)26(20-6-3-4-7-20)14-18-9-10-22(28-2)23(12-18)29-15-21-8-5-11-30-21/h5,8-12,16,20H,3-4,6-7,13-15H2,1-2H3
• InChIKey: CXWSFNQSQGGOGL-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.818941
• LogD (pH = 7.4): 4.8202815
• Log P: 4.820298
• 摩尔折射率: 123.713 cm^3
• 极化性: 47.961685 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -6.33
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8