methyl 2-({[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}(oxolan-2-ylmethyl)sulfamoyl)benzoate

• ChemBase编号: 467207
• 分子式: C30H33NO7S
• 平均质量: 551.65052
• 单一同位素质量: 551.1977734
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(c(c1)OC)OC1Cc2c(C1)cccc2)CC1CCCO1
• InChI: InChI=1S/C30H33NO7S/c1-35-28-16-21(13-14-27(28)38-25-17-22-8-3-4-9-23(22)18-25)19-31(20-24-10-7-15-37-24)39(33,34)29-12-6-5-11-26(29)30(32)36-2/h3-6,8-9,11-14,16,24-25H,7,10,15,17-20H2,1-2H3
• InChIKey: JWLWBUGUYFHEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}(oxolan-2-ylmethyl)sulfamoyl)benzoate
• IUPAC传统名: methyl 2-({[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}(oxolan-2-ylmethyl)sulfamoyl)benzoate
• 别名: methyl 2-{[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl](tetrahydro-2-furanylmethyl)amino]sulfonyl}benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.9706154
• LogD (pH = 7.4): 4.9706154
• Log P: 4.9706154
• 摩尔折射率: 148.1757 cm^3
• 极化性: 58.073547 Å^3
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 5.37
• LOG S: -5.43
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 8