N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-methoxy-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 536134
• 分子式: C29H33NO6S
• 平均质量: 523.64042
• 单一同位素质量: 523.20285878
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(S(=O)(=O)c1ccc(cc1)OC)CC1CCCO1
• InChI: InChI=1S/C29H33NO6S/c1-33-24-10-12-27(13-11-24)37(31,32)30(20-25-8-5-15-35-25)19-21-9-14-28(29(16-21)34-2)36-26-17-22-6-3-4-7-23(22)18-26/h3-4,6-7,9-14,16,25-26H,5,8,15,17-20H2,1-2H3
• InChIKey: GBUCNEGRVFQJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-methoxy-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-4-methoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.809467
• LogD (pH = 7.4): 4.809467
• Log P: 4.809467
• 摩尔折射率: 142.6136 cm^3
• 极化性: 56.15357 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.57
• LOG S: -5.45
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7