N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 422719
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N(C(=O)C1CCCCC1)(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1)C1CCCCC1
• InChI: InChI=1S/C25H32N2O3/c28-25(22-7-2-1-3-8-22)27(18-21-6-4-14-26-16-21)17-20-10-12-23(13-11-20)30-19-24-9-5-15-29-24/h4,6,10-14,16,22,24H,1-3,5,7-9,15,17-19H2
• InChIKey: CZMIGEXACHJAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
• 别名: N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-furanylmethoxy)benzyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.950495
• LogD (pH = 7.4): 4.021748
• Log P: 4.0227575
• 摩尔折射率: 117.2477 cm^3
• 极化性: 45.91813 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: 3.35
• LOG S: -4.06
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8