methyl 2-[cyclopentyl({[4-methoxy-3-(propan-2-yloxy)phenyl]methyl})sulfamoyl]benzoate

• ChemBase编号: 590591
• 分子式: C24H31NO6S
• 平均质量: 461.57104
• 单一同位素质量: 461.18720872
• SMILES: S(=O)(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N(C1CCCC1)Cc1ccc(c(c1)OC(C)C)OC
• InChI: InChI=1S/C24H31NO6S/c1-17(2)31-22-15-18(13-14-21(22)29-3)16-25(19-9-5-6-10-19)32(27,28)23-12-8-7-11-20(23)24(26)30-4/h7-8,11-15,17,19H,5-6,9-10,16H2,1-4H3
• InChIKey: ZAOLQWHAZROTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[cyclopentyl({[4-methoxy-3-(propan-2-yloxy)phenyl]methyl})sulfamoyl]benzoate
• IUPAC传统名: methyl 2-{cyclopentyl[(3-isopropoxy-4-methoxyphenyl)methyl]sulfamoyl}benzoate
• 别名: methyl 2-{[cyclopentyl(3-isopropoxy-4-methoxybenzyl)amino]sulfonyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5673213
• LogD (pH = 7.4): 4.5673213
• Log P: 4.5673213
• 摩尔折射率: 123.1542 cm^3
• 极化性: 48.67435 Å^3
• 极化表面积: 82.14 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: 5.04
• LOG S: -4.43
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 6