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

• ChemBase编号: 477578
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: C(=O)(N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C28H33N3O5/c1-33-26-17-23(18-27(19-26)34-2)28(32)31(21-24-7-3-4-9-29-24)20-22-6-5-8-25(16-22)36-15-12-30-10-13-35-14-11-30/h3-9,16-19H,10-15,20-21H2,1-2H3
• InChIKey: FNVQVVCIYWWBRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7091527
• LogD (pH = 7.4): 2.8387632
• Log P: 2.9111142
• 摩尔折射率: 137.9591 cm^3
• 极化性: 53.380245 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.92
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9