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

• ChemBase编号: 729699
• 分子式: C25H28ClNO5S2
• 平均质量: 522.07652
• 单一同位素质量: 521.10974268
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1)Cl
• InChI: InChI=1S/C25H28ClNO5S2/c1-30-24-10-9-20(26)16-25(24)34(28,29)27(18-22-7-3-12-31-22)17-19-5-2-6-21(15-19)32-13-11-23-8-4-14-33-23/h2,4-6,8-10,14-16,22H,3,7,11-13,17-18H2,1H3
• InChIKey: BKHQPQNLKOAEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 5-chloro-2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• 别名: 5-chloro-2-methoxy-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3844085
• LogD (pH = 7.4): 5.3844085
• Log P: 5.3844085
• 摩尔折射率: 134.9757 cm^3
• 极化性: 53.159966 Å^3
• 极化表面积: 65.07 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: 5.87
• LOG S: -5.37
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 9