N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 679733
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(Cc1cnccc1)Cc1ccc(cc1)OCC#CC
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1ccc(cc1)N1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C28H29N3O3/c1-2-3-17-34-27-12-6-23(7-13-27)21-31(22-24-5-4-14-29-20-24)28(32)25-8-10-26(11-9-25)30-15-18-33-19-16-30/h4-14,20H,15-19,21-22H2,1H3
• InChIKey: LCEUWVFEIBLLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-4-(4-morpholinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.226645
• LogD (pH = 7.4): 4.297888
• Log P: 4.2988973
• 摩尔折射率: 135.0454 cm^3
• 极化性: 50.538906 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.16
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9