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

• ChemBase编号: 505944
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: N(C(=O)C(CC)CC)(Cc1cc(c(OC2CCCCCC2)cc1)OC)Cc1ncccc1
• Canonical SMILES: CCC(C(=O)N(Cc1ccccn1)Cc1ccc(c(c1)OC)OC1CCCCCC1)CC
• InChI: InChI=1S/C27H38N2O3/c1-4-22(5-2)27(30)29(20-23-12-10-11-17-28-23)19-21-15-16-25(26(18-21)31-3)32-24-13-8-6-7-9-14-24/h10-12,15-18,22,24H,4-9,13-14,19-20H2,1-3H3
• InChIKey: HVAHEEXHJOIOTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7732935
• LogD (pH = 7.4): 5.790738
• Log P: 5.7909656
• 摩尔折射率: 127.7504 cm^3
• 极化性: 50.32122 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.18
• LOG S: -5.64
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7