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

• ChemBase编号: 668460
• 分子式: C23H30ClNO5S
• 平均质量: 468.006
• 单一同位素质量: 467.15332175
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1cc(Cl)ccc1OC)C1CCCC1
• InChI: InChI=1S/C23H30ClNO5S/c1-16(2)30-22-13-17(9-11-20(22)28-3)15-25(19-7-5-6-8-19)31(26,27)23-14-18(24)10-12-21(23)29-4/h9-14,16,19H,5-8,15H2,1-4H3
• InChIKey: DNPYYDIUXGWFIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0102177
• LogD (pH = 7.4): 5.0102177
• Log P: 5.0102177
• 摩尔折射率: 122.3969 cm^3
• 极化性: 48.643433 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.51
• LOG S: -4.48
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5