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

• ChemBase编号: 728740
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: N(C(=O)c1sccc1)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1cccs1)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C24H27N3O3S/c28-24(23-8-4-16-31-23)27(19-21-6-1-2-9-25-21)18-20-5-3-7-22(17-20)30-15-12-26-10-13-29-14-11-26/h1-9,16-17H,10-15,18-19H2
• InChIKey: YVECUTYOCOLNAN-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)thiophene-2-carboxamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9373776
• LogD (pH = 7.4): 3.0669873
• Log P: 3.139338
• 摩尔折射率: 121.9226 cm^3
• 极化性: 47.01413 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.75
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9