3-(4-fluorophenyl)-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 324145
• 分子式: C32H32FN3O3
• 平均质量: 525.6131832
• 单一同位素质量: 525.24277012
• SMILES: N(C(=O)c1cc(c2ccc(cc2)F)ccc1)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N(Cc1cccc(c1)OCCN1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C32H32FN3O3/c33-29-12-10-26(11-13-29)27-6-4-7-28(22-27)32(37)36(24-30-8-1-2-14-34-30)23-25-5-3-9-31(21-25)39-20-17-35-15-18-38-19-16-35/h1-14,21-22H,15-20,23-24H2
• InChIKey: QVDMHUIQUYDEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-(4-fluorophenyl)-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4'-fluoro-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8144226
• LogD (pH = 7.4): 4.944033
• Log P: 5.016384
• 摩尔折射率: 150.3853 cm^3
• 极化性: 58.942425 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.03
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 10