N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 742399
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: C(=O)(c1nsnc1)N(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1nsnc1)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C23H24N4O2S/c28-23(22-14-25-30-26-22)27(16-20-10-4-5-12-24-20)15-19-9-6-11-21(13-19)29-17-18-7-2-1-3-8-18/h1-2,4-6,9-14,18H,3,7-8,15-17H2
• InChIKey: LNJZFMBCQHXEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)-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): 3.9293177
• LogD (pH = 7.4): 3.946749
• Log P: 3.9469762
• 摩尔折射率: 119.2049 cm^3
• 极化性: 44.686474 Å^3
• 极化表面积: 68.21 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: 3.64
• LOG S: -5.26
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 8