4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide

• ChemBase编号: 406445
• 分子式: C21H29N3O5S
• 平均质量: 435.53706
• 单一同位素质量: 435.18279204
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2oc(cc2)C)C)cc1)N(C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C21H29N3O5S/c1-16-5-8-20(28-16)15-23(4)21(25)17-6-9-18(10-7-17)29-19-11-13-24(14-12-19)30(26,27)22(2)3/h5-10,19H,11-15H2,1-4H3
• InChIKey: YMNHGEWBGXVKJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-methyl-N-[(5-methyl-2-furyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83788365
• LogD (pH = 7.4): 0.837885
• Log P: 0.8378851
• 摩尔折射率: 115.4376 cm^3
• 极化性: 44.789726 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.65
• LOG S: -5.1
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 5