N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 543405
• 分子式: C26H30N2O3S
• 平均质量: 450.593
• 单一同位素质量: 450.19771383
• SMILES: N(C(=O)c1sccc1)(Cc1cc(c(OC2CCCCCC2)cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(C(=O)c1cccs1)Cc1ccccn1
• InChI: InChI=1S/C26H30N2O3S/c1-30-24-17-20(13-14-23(24)31-22-10-4-2-3-5-11-22)18-28(19-21-9-6-7-15-27-21)26(29)25-12-8-16-32-25/h6-9,12-17,22H,2-5,10-11,18-19H2,1H3
• InChIKey: UNFQOMNXMVRMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-[4-(cycloheptyloxy)-3-methoxybenzyl]-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.407703
• LogD (pH = 7.4): 5.4251347
• Log P: 5.425362
• 摩尔折射率: 126.9074 cm^3
• 极化性: 49.151634 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -6.25
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7