methyl 2-[(oxolan-2-ylmethyl)({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)sulfamoyl]benzoate

• ChemBase编号: 692928
• 分子式: C26H29NO6S2
• 平均质量: 515.64156
• 单一同位素质量: 515.14362965
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2cscc2)ccc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C26H29NO6S2/c1-31-26(28)24-9-2-3-10-25(24)35(29,30)27(18-23-8-5-13-32-23)17-21-6-4-7-22(16-21)33-14-11-20-12-15-34-19-20/h2-4,6-7,9-10,12,15-16,19,23H,5,8,11,13-14,17-18H2,1H3
• InChIKey: IXKKOWYYSNNOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(oxolan-2-ylmethyl)({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)sulfamoyl]benzoate
• IUPAC传统名: methyl 2-[(oxolan-2-ylmethyl)({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)sulfamoyl]benzoate
• 别名: methyl 2-[((tetrahydro-2-furanylmethyl){3-[2-(3-thienyl)ethoxy]benzyl}amino)sulfonyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.809073
• LogD (pH = 7.4): 4.809073
• Log P: 4.809073
• 摩尔折射率: 135.8385 cm^3
• 极化性: 53.1854 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.39
• LOG S: -5.26
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 10