3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 591487
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2c3c(CCO2)cccc3)cc(c2n[nH]cc2)c1)NC1CCCCC1
• Canonical SMILES: O=C(c1cc(cc(c1)S(=O)(=O)NC1CCCCC1)c1cc[nH]n1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C26H30N4O4S/c31-26(27-17-25-23-9-5-4-6-18(23)11-13-34-25)20-14-19(24-10-12-28-29-24)15-22(16-20)35(32,33)30-21-7-2-1-3-8-21/h4-6,9-10,12,14-16,21,25,30H,1-3,7-8,11,13,17H2,(H,27,31)(H,28,29)
• InChIKey: QYXIDUAWEACANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(1H-pyrazol-3-yl)benzamide
• 别名: 3-[(cyclohexylamino)sulfonyl]-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.689905
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7907898
• LogD (pH = 7.4): 3.7889826
• Log P: 3.7909524
• 摩尔折射率: 135.1894 cm^3
• 极化性: 53.350674 Å^3
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.28
• LOG S: -6.21
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 6