N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4-methyl-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 639617
• 分子式: C27H28N2O4S2
• 平均质量: 508.65222
• 单一同位素质量: 508.14904939
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(c(cc1)OCCc1sccc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccccn1
• InChI: InChI=1S/C27H28N2O4S2/c1-21-8-11-25(12-9-21)35(30,31)29(20-23-6-3-4-15-28-23)19-22-10-13-26(27(18-22)32-2)33-16-14-24-7-5-17-34-24/h3-13,15,17-18H,14,16,19-20H2,1-2H3
• InChIKey: YIZWBDGIPLNLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4-methyl-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-4-methyl-N-(2-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.4467845
• LogD (pH = 7.4): 5.4632545
• Log P: 5.463469
• 摩尔折射率: 138.8909 cm^3
• 极化性: 54.375504 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.07
• LOG S: -5.44
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9