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

• ChemBase编号: 751416
• 分子式: C23H27N3O4S2
• 平均质量: 473.60818
• 单一同位素质量: 473.14429836
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(OCCN2CCOCC2)ccc1)c1sccc1
• Canonical SMILES: O=S(=O)(c1cccs1)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C23H27N3O4S2/c27-32(28,23-8-4-16-31-23)26(19-21-6-1-2-9-24-21)18-20-5-3-7-22(17-20)30-15-12-25-10-13-29-14-11-25/h1-9,16-17H,10-15,18-19H2
• InChIKey: LUFXJHYVMKFMHE-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-sulfonamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7281436
• LogD (pH = 7.4): 2.8560858
• Log P: 2.9282851
• 摩尔折射率: 124.3779 cm^3
• 极化性: 49.485596 Å^3
• 极化表面积: 71.97 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: 7
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.72
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9