N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 613369
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: N(C(=O)C1CCCCC1)(Cc1ccc(cc1)OCCC#C)CC1OCCC1
• Canonical SMILES: C#CCCOc1ccc(cc1)CN(C(=O)C1CCCCC1)CC1CCCO1
• InChI: InChI=1S/C23H31NO3/c1-2-3-15-26-21-13-11-19(12-14-21)17-24(18-22-10-7-16-27-22)23(25)20-8-5-4-6-9-20/h1,11-14,20,22H,3-10,15-18H2
• InChIKey: PZTYMGWMBUDFID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-[4-(3-butyn-1-yloxy)benzyl]-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0327
• LogD (pH = 7.4): 4.032701
• Log P: 4.032701
• 摩尔折射率: 107.1272 cm^3
• 极化性: 41.652454 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.92
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9