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

• ChemBase编号: 435559
• 分子式: C17H21NO3S2
• 平均质量: 351.48354
• 单一同位素质量: 351.09628554
• SMILES: S(=O)(=O)(N(C1CC1)Cc1cc(OCCc2cscc2)ccc1)C
• Canonical SMILES: CS(=O)(=O)N(C1CC1)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C17H21NO3S2/c1-23(19,20)18(16-5-6-16)12-15-3-2-4-17(11-15)21-9-7-14-8-10-22-13-14/h2-4,8,10-11,13,16H,5-7,9,12H2,1H3
• InChIKey: RICLNGSSIKJBEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7380452
• LogD (pH = 7.4): 2.7380452
• Log P: 2.7380452
• 摩尔折射率: 92.6207 cm^3
• 极化性: 36.65122 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.45
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7