N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 841166
• 分子式: C22H24N2O3S2
• 平均质量: 428.56756
• 单一同位素质量: 428.12283464
• SMILES: C(=O)(c1scnc1)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1scnc1)C1CCCC1
• InChI: InChI=1S/C22H24N2O3S2/c1-26-19-9-8-16(11-20(19)27-14-18-7-4-10-28-18)13-24(17-5-2-3-6-17)22(25)21-12-23-15-29-21/h4,7-12,15,17H,2-3,5-6,13-14H2,1H3
• InChIKey: AGYVNRASOCCLOZ-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}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.463653
• LogD (pH = 7.4): 4.4636574
• Log P: 4.4636574
• 摩尔折射率: 115.377 cm^3
• 极化性: 44.177605 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: 4.06
• LOG S: -5.46
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7