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

• ChemBase编号: 784957
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N(C(=O)C1CCCCC1)(Cc1ncccc1)Cc1ccc(OC2CCOC2)cc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1ccc(cc1)OC1COCC1)C1CCCCC1
• InChI: InChI=1S/C24H30N2O3/c27-24(20-6-2-1-3-7-20)26(17-21-8-4-5-14-25-21)16-19-9-11-22(12-10-19)29-23-13-15-28-18-23/h4-5,8-12,14,20,23H,1-3,6-7,13,15-18H2
• InChIKey: RBYIZMVXGWLPQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5691943
• LogD (pH = 7.4): 3.5866394
• Log P: 3.5868669
• 摩尔折射率: 112.0809 cm^3
• 极化性: 44.076416 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7