N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)cyclohexanecarboxamide

• ChemBase编号: 501475
• 分子式: C25H30FNO3
• 平均质量: 411.5090032
• 单一同位素质量: 411.22097205
• SMILES: N(C(=O)C1CCCCC1)(C1CC1)Cc1cc(c(OCc2ccc(F)cc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)CN(C(=O)C1CCCCC1)C1CC1
• InChI: InChI=1S/C25H30FNO3/c1-29-24-15-19(9-14-23(24)30-17-18-7-10-21(26)11-8-18)16-27(22-12-13-22)25(28)20-5-3-2-4-6-20/h7-11,14-15,20,22H,2-6,12-13,16-17H2,1H3
• InChIKey: ZGUVNHSSJMPTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)cyclohexanecarboxamide
• 别名: N-cyclopropyl-N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}cyclohexanecarboxamide

理论计算性质

JChem

• 摩尔折射率: 115.0407 cm^3
• 极化性: 44.61092 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.272435
• LogD (pH = 7.4): 5.272436
• Log P: 5.272436

Provided by Chembridge

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.59