N-(cyclopropylmethyl)-4-{[(2-methylpyridin-4-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 588619
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(NCc1cc(ncc1)C)c1ccc(C(=O)NCC2CC2)cc1
• Canonical SMILES: Cc1nccc(c1)CNS(=O)(=O)c1ccc(cc1)C(=O)NCC1CC1
• InChI: InChI=1S/C18H21N3O3S/c1-13-10-15(8-9-19-13)12-21-25(23,24)17-6-4-16(5-7-17)18(22)20-11-14-2-3-14/h4-10,14,21H,2-3,11-12H2,1H3,(H,20,22)
• InChIKey: ZUHKSGQHDQHCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-{[(2-methylpyridin-4-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-{[(2-methylpyridin-4-yl)methyl]sulfamoyl}benzamide
• 别名: N-(cyclopropylmethyl)-4-({[(2-methyl-4-pyridinyl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.884694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89538956
• LogD (pH = 7.4): 1.2860795
• Log P: 1.2960172
• 摩尔折射率: 96.0769 cm^3
• 极化性: 37.387386 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -1.98
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6