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

• ChemBase编号: 580694
• 分子式: C23H31NO5S
• 平均质量: 433.56094
• 单一同位素质量: 433.1922941
• SMILES: S(=O)(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(C1CCCC1)Cc1ccc(c(c1)OC(C)C)OC
• InChI: InChI=1S/C23H31NO5S/c1-17(2)29-23-15-18(9-14-22(23)28-4)16-24(19-7-5-6-8-19)30(25,26)21-12-10-20(27-3)11-13-21/h9-15,17,19H,5-8,16H2,1-4H3
• InChIKey: SKEQVVKVHKWVOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4061728
• LogD (pH = 7.4): 4.4061728
• Log P: 4.4061728
• 摩尔折射率: 117.5921 cm^3
• 极化性: 46.752716 Å^3
• 极化表面积: 65.07 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: 6
• 质子供体: 0
• Log P: 5.24
• LOG S: -3.69
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5