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

• ChemBase编号: 374799
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N(C(=O)C1CCCCC1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1)C1CCCCC1
• InChI: InChI=1S/C25H32N2O3/c28-25(22-8-2-1-3-9-22)27(17-23-10-4-5-13-26-23)16-20-7-6-11-24(15-20)30-19-21-12-14-29-18-21/h4-7,10-11,13,15,21-22H,1-3,8-9,12,14,16-19H2
• InChIKey: ZTPRJEOBNYSPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-(2-pyridinylmethyl)-N-[3-(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): 3.6867428
• LogD (pH = 7.4): 3.704188
• Log P: 3.7044153
• 摩尔折射率: 117.0645 cm^3
• 极化性: 45.919125 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: -4.58
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8