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

• ChemBase编号: 398256
• 分子式: C23H31NO4S
• 平均质量: 417.56154
• 单一同位素质量: 417.19737948
• SMILES: S(=O)(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1ccc(cc1)C)C1CCCC1
• InChI: InChI=1S/C23H31NO4S/c1-17(2)28-23-15-19(11-14-22(23)27-4)16-24(20-7-5-6-8-20)29(25,26)21-12-9-18(3)10-13-21/h9-15,17,20H,5-8,16H2,1-4H3
• InChIKey: RDYICYFEBQEGQA-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}-4-methylbenzene-1-sulfonamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-4-methylbenzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0772657
• LogD (pH = 7.4): 5.0772657
• Log P: 5.0772657
• 摩尔折射率: 116.1701 cm^3
• 极化性: 45.993153 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.57
• LOG S: -4.52
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5