N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}ethane-1-sulfonamide

• ChemBase编号: 469740
• 分子式: C18H29NO4S
• 平均质量: 355.49216
• 单一同位素质量: 355.18172941
• SMILES: S(=O)(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)CC
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)CC)C1CCCC1
• InChI: InChI=1S/C18H29NO4S/c1-5-24(20,21)19(16-8-6-7-9-16)13-15-10-11-17(22-4)18(12-15)23-14(2)3/h10-12,14,16H,5-9,13H2,1-4H3
• InChIKey: FKXHEENNAWYKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]ethanesulfonamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)ethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9583151
• LogD (pH = 7.4): 2.9583151
• Log P: 2.9583151
• 摩尔折射率: 95.8523 cm^3
• 极化性: 38.365753 Å^3
• 极化表面积: 55.84 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.99
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4