N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 575694
• 分子式: C23H26N2O3S2
• 平均质量: 442.59414
• 单一同位素质量: 442.1384847
• SMILES: c1(C(=O)N(Cc2cc(OCc3sccc3)c(cc2)OC)C2CCCC2)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1csc(n1)C)C1CCCC1
• InChI: InChI=1S/C23H26N2O3S2/c1-16-24-20(15-30-16)23(26)25(18-6-3-4-7-18)13-17-9-10-21(27-2)22(12-17)28-14-19-8-5-11-29-19/h5,8-12,15,18H,3-4,6-7,13-14H2,1-2H3
• InChIKey: WQXDWGONAAISKU-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.84013
• LogD (pH = 7.4): 4.840133
• Log P: 4.840133
• 摩尔折射率: 119.6616 cm^3
• 极化性: 45.92875 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.55
• LOG S: -6.05
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7