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

• ChemBase编号: 507934
• 分子式: C22H27F2NO4S
• 平均质量: 439.5158864
• 单一同位素质量: 439.16288579
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1ccc(cc1F)F)C1CCCC1
• InChI: InChI=1S/C22H27F2NO4S/c1-15(2)29-21-12-16(8-10-20(21)28-3)14-25(18-6-4-5-7-18)30(26,27)22-11-9-17(23)13-19(22)24/h8-13,15,18H,4-7,14H2,1-3H3
• InChIKey: FXOLEOOJDMOYAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.849248
• LogD (pH = 7.4): 4.849248
• Log P: 4.849248
• 摩尔折射率: 111.5617 cm^3
• 极化性: 43.628693 Å^3
• 极化表面积: 55.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 5.35
• LOG S: -4.12
• 极化表面积: 55.84 Å^2