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

• ChemBase编号: 650871
• 分子式: C27H28F3N3O3
• 平均质量: 499.5247296
• 单一同位素质量: 499.20827643
• SMILES: C(=O)(N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C27H28F3N3O3/c28-27(29,30)25-10-2-1-9-24(25)26(34)33(20-22-7-3-4-11-31-22)19-21-6-5-8-23(18-21)36-17-14-32-12-15-35-16-13-32/h1-11,18H,12-17,19-20H2
• InChIKey: MNJKUNIJOACDKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9023438
• LogD (pH = 7.4): 4.0319543
• Log P: 4.1043053
• 摩尔折射率: 131.0064 cm^3
• 极化性: 49.336742 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.52
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9