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

• ChemBase编号: 446055
• 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(OCC2COCC2)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc(cc1)OCC1COCC1)C1CCCCC1
• InChI: InChI=1S/C25H32N2O3/c28-25(23-6-2-1-3-7-23)27(17-21-5-4-13-26-15-21)16-20-8-10-24(11-9-20)30-19-22-12-14-29-18-22/h4-5,8-11,13,15,22-23H,1-3,6-7,12,14,16-19H2
• InChIKey: UMMXZGCJTKSQLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5506809
• LogD (pH = 7.4): 3.621934
• Log P: 3.6229434
• 摩尔折射率: 117.5867 cm^3
• 极化性: 45.918232 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: 2.8
• LOG S: -3.82
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8