N-(cyclopropylmethyl)-4-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 411406
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(N(Cc1cnccc1)C)c1ccc(C(=O)NCC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)C)NCC1CC1
• InChI: InChI=1S/C18H21N3O3S/c1-21(13-15-3-2-10-19-11-15)25(23,24)17-8-6-16(7-9-17)18(22)20-12-14-4-5-14/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,20,22)
• InChIKey: QDLVSSKXBICWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-(cyclopropylmethyl)-4-{[methyl(3-pyridinylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.984114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3169472
• LogD (pH = 7.4): 1.3873272
• Log P: 1.3883231
• 摩尔折射率: 96.3821 cm^3
• 极化性: 37.46215 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 1.73
• LOG S: -2.0
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6