N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 369265
• 分子式: C30H35NO7S
• 平均质量: 553.6664
• 单一同位素质量: 553.21342347
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(S(=O)(=O)c1cc(OC)ccc1OC)CC1CCCO1
• InChI: InChI=1S/C30H35NO7S/c1-34-24-11-13-28(35-2)30(18-24)39(32,33)31(20-25-9-6-14-37-25)19-21-10-12-27(29(15-21)36-3)38-26-16-22-7-4-5-8-23(22)17-26/h4-5,7-8,10-13,15,18,25-26H,6,9,14,16-17,19-20H2,1-3H3
• InChIKey: DUPPEPAXXGIDBF-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}-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-2,5-dimethoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.651796
• LogD (pH = 7.4): 4.651796
• Log P: 4.651796
• 摩尔折射率: 149.0768 cm^3
• 极化性: 58.684692 Å^3
• 极化表面积: 83.53 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: 5.13
• LOG S: -4.29
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 7