N-cyclopentyl-2,5-dimethoxy-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzene-1-sulfonamide

• ChemBase编号: 633053
• 分子式: C24H33NO6S
• 平均质量: 463.58692
• 单一同位素质量: 463.20285878
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N(C1CCCC1)Cc1ccc(c(c1)OC(C)C)OC)OC
• InChI: InChI=1S/C24H33NO6S/c1-17(2)31-23-14-18(10-12-21(23)29-4)16-25(19-8-6-7-9-19)32(26,27)24-15-20(28-3)11-13-22(24)30-5/h10-15,17,19H,6-9,16H2,1-5H3
• InChIKey: KZPZROSEBJTTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2,5-dimethoxy-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2,5-dimethoxybenzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.248502
• LogD (pH = 7.4): 4.248502
• Log P: 4.248502
• 摩尔折射率: 124.0553 cm^3
• 极化性: 49.284985 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.8
• LOG S: -3.48
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 5