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

• ChemBase编号: 319110
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N(C(=O)CC)(Cc1cc(c(OC2CCCCCC2)cc1)OC)Cc1ncccc1
• Canonical SMILES: CCC(=O)N(Cc1ccccn1)Cc1ccc(c(c1)OC)OC1CCCCCC1
• InChI: InChI=1S/C24H32N2O3/c1-3-24(27)26(18-20-10-8-9-15-25-20)17-19-13-14-22(23(16-19)28-2)29-21-11-6-4-5-7-12-21/h8-10,13-16,21H,3-7,11-12,17-18H2,1-2H3
• InChIKey: LUASEYCCJIWMJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.34117
• LogD (pH = 7.4): 4.3586144
• Log P: 4.358842
• 摩尔折射率: 113.9739 cm^3
• 极化性: 44.79151 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: 3.81
• LOG S: -4.94
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6