N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)ethane-1-sulfonamide

• ChemBase编号: 864411
• 分子式: C18H23NO3S2
• 平均质量: 365.51012
• 单一同位素质量: 365.1119356
• SMILES: S(=O)(=O)(N(C1CC1)Cc1cc(OCCc2cscc2)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)N(C1CC1)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C18H23NO3S2/c1-2-24(20,21)19(17-6-7-17)13-16-4-3-5-18(12-16)22-10-8-15-9-11-23-14-15/h3-5,9,11-12,14,17H,2,6-8,10,13H2,1H3
• InChIKey: UQFXWVLHBDQZRG-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)ethane-1-sulfonamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)ethanesulfonamide
• 别名: N-cyclopropyl-N-{3-[2-(3-thienyl)ethoxy]benzyl}ethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2470424
• LogD (pH = 7.4): 3.2470424
• Log P: 3.2470424
• 摩尔折射率: 97.4931 cm^3
• 极化性: 38.487988 Å^3
• 极化表面积: 46.61 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: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.86
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7