N-{[4-(cyclooctyloxy)phenyl]methyl}-4-acetamido-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 824156
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)(Cc1cnccc1)Cc1ccc(OC2CCCCCCC2)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(Cc1cccnc1)Cc1ccc(cc1)OC1CCCCCCC1
• InChI: InChI=1S/C30H35N3O3/c1-23(34)32-27-15-13-26(14-16-27)30(35)33(22-25-8-7-19-31-20-25)21-24-11-17-29(18-12-24)36-28-9-5-3-2-4-6-10-28/h7-8,11-20,28H,2-6,9-10,21-22H2,1H3,(H,32,34)
• InChIKey: NMBITXXOGUVZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclooctyloxy)phenyl]methyl}-4-acetamido-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(cyclooctyloxy)phenyl]methyl}-4-acetamido-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(acetylamino)-N-[4-(cyclooctyloxy)benzyl]-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.754065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1987076
• LogD (pH = 7.4): 5.2699494
• Log P: 5.270959
• 摩尔折射率: 143.5405 cm^3
• 极化性: 54.68792 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 5.0
• LOG S: -5.86
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8