N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 329381
• 分子式: C27H32N2O3S
• 平均质量: 464.61958
• 单一同位素质量: 464.21336389
• SMILES: C(=O)(N(Cc1cc(c(OC2CCCCCC2)cc1)OC)Cc1ncccc1)Cc1cscc1
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(C(=O)Cc1cscc1)Cc1ccccn1
• InChI: InChI=1S/C27H32N2O3S/c1-31-26-16-21(11-12-25(26)32-24-9-4-2-3-5-10-24)18-29(19-23-8-6-7-14-28-23)27(30)17-22-13-15-33-20-22/h6-8,11-16,20,24H,2-5,9-10,17-19H2,1H3
• InChIKey: MUGWDJFTAMAPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-[4-(cycloheptyloxy)-3-methoxybenzyl]-N-(2-pyridinylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.255416
• LogD (pH = 7.4): 5.2728605
• Log P: 5.273088
• 摩尔折射率: 131.1747 cm^3
• 极化性: 51.189777 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.78
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8