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

• ChemBase编号: 684780
• 分子式: C23H30FNO4S
• 平均质量: 435.5520032
• 单一同位素质量: 435.18795767
• SMILES: S(=O)(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1cc(ccc1C)F
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1cc(F)ccc1C)C1CCCC1
• InChI: InChI=1S/C23H30FNO4S/c1-16(2)29-22-13-18(10-12-21(22)28-4)15-25(20-7-5-6-8-20)30(26,27)23-14-19(24)11-9-17(23)3/h9-14,16,20H,5-8,15H2,1-4H3
• InChIKey: IXMHGPJAPIKWHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2199674
• LogD (pH = 7.4): 5.2199674
• Log P: 5.2199674
• 摩尔折射率: 116.3865 cm^3
• 极化性: 45.671173 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: 5.71
• LOG S: -4.44
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5