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

• ChemBase编号: 859859
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N(C(=O)C1CCCCC1)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C25H32N2O4/c1-29-24-14-19(9-10-23(24)31-22-11-13-30-18-22)16-27(17-20-6-5-12-26-15-20)25(28)21-7-3-2-4-8-21/h5-6,9-10,12,14-15,21-22H,2-4,7-8,11,13,16-18H2,1H3
• InChIKey: ZCZKVTLHYPYAAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2754612
• LogD (pH = 7.4): 3.3467143
• Log P: 3.3477237
• 摩尔折射率: 119.0663 cm^3
• 极化性: 46.5957 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.44
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7