N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)methanesulfonamide

• ChemBase编号: 696647
• 分子式: C19H25NO4S2
• 平均质量: 395.5361
• 单一同位素质量: 395.12250029
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2cscc2)ccc1)C
• Canonical SMILES: CS(=O)(=O)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C19H25NO4S2/c1-26(21,22)20(14-19-6-3-9-23-19)13-17-4-2-5-18(12-17)24-10-7-16-8-11-25-15-16/h2,4-5,8,11-12,15,19H,3,6-7,9-10,13-14H2,1H3
• InChIKey: RRDGJQLCGSWRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)methanesulfonamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)methanesulfonamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6910698
• LogD (pH = 7.4): 2.6910698
• Log P: 2.6910698
• 摩尔折射率: 103.6642 cm^3
• 极化性: 41.038723 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.95
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8