N-cyclopentyl-4-fluoro-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzamide

• ChemBase编号: 629458
• 分子式: C23H28FNO3
• 平均质量: 385.4717232
• 单一同位素质量: 385.20532198
• SMILES: C(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1ccc(cc1)F)C1CCCC1
• InChI: InChI=1S/C23H28FNO3/c1-16(2)28-22-14-17(8-13-21(22)27-3)15-25(20-6-4-5-7-20)23(26)18-9-11-19(24)12-10-18/h8-14,16,20H,4-7,15H2,1-3H3
• InChIKey: ZNFZJHPFDUEHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-fluoro-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopentyl-4-fluoro-N-[(3-isopropoxy-4-methoxyphenyl)methyl]benzamide
• 别名: N-cyclopentyl-4-fluoro-N-(3-isopropoxy-4-methoxybenzyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9511557
• LogD (pH = 7.4): 4.9511557
• Log P: 4.9511557
• 摩尔折射率: 108.2658 cm^3
• 极化性: 41.44537 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.04
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5