N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 375130
• 分子式: C29H34FN3O5
• 平均质量: 523.5957632
• 单一同位素质量: 523.24824942
• SMILES: C(=O)(N(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(CN(C(=O)Cc2ccc(cc2)F)Cc2ccncc2)cc(c1OCCN1CCOCC1)OC
• InChI: InChI=1S/C29H34FN3O5/c1-35-26-17-24(18-27(36-2)29(26)38-16-13-32-11-14-37-15-12-32)21-33(20-23-7-9-31-10-8-23)28(34)19-22-3-5-25(30)6-4-22/h3-10,17-18H,11-16,19-21H2,1-2H3
• InChIKey: JXIJEIWBBLNPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-2-(4-fluorophenyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.239983
• LogD (pH = 7.4): 2.934733
• Log P: 2.9525096
• 摩尔折射率: 142.7491 cm^3
• 极化性: 55.11122 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.8
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 10