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

• ChemBase编号: 588812
• 分子式: C21H23N3O3S2
• 平均质量: 429.55562
• 单一同位素质量: 429.11808361
• SMILES: C(=O)(c1nsnc1)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1nsnc1)C1CCCC1
• InChI: InChI=1S/C21H23N3O3S2/c1-26-19-9-8-15(11-20(19)27-14-17-7-4-10-28-17)13-24(16-5-2-3-6-16)21(25)18-12-22-29-23-18/h4,7-12,16H,2-3,5-6,13-14H2,1H3
• InChIKey: NFDSSZSWDHMNMY-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}-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-1,2,5-thiadiazole-3-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.440727
• LogD (pH = 7.4): 4.440727
• Log P: 4.440727
• 摩尔折射率: 114.7887 cm^3
• 极化性: 43.366695 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.59
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7