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

• ChemBase编号: 348130
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N(C(=O)C1CC1)(Cc1cnccc1)Cc1ccc(OC2CCCCCCC2)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc(cc1)OC1CCCCCCC1)C1CC1
• InChI: InChI=1S/C25H32N2O2/c28-25(22-12-13-22)27(19-21-7-6-16-26-17-21)18-20-10-14-24(15-11-20)29-23-8-4-2-1-3-5-9-23/h6-7,10-11,14-17,22-23H,1-5,8-9,12-13,18-19H2
• InChIKey: PIWAMTGEWKVENG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.886608
• LogD (pH = 7.4): 4.957861
• Log P: 4.9588704
• 摩尔折射率: 115.4062 cm^3
• 极化性: 45.23589 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.59
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7