N-cyclopropyl-3-{[1-(3-methylpyridin-2-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase编号: 857512
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(NC(Cc1ncccc1C)C)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)C(=O)NC1CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H23N3O3S/c1-13-5-4-10-20-18(13)11-14(2)22-26(24,25)17-7-3-6-15(12-17)19(23)21-16-8-9-16/h3-7,10,12,14,16,22H,8-9,11H2,1-2H3,(H,21,23)
• InChIKey: SHIDNRZWTNJZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[1-(3-methylpyridin-2-yl)propan-2-yl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[1-(3-methylpyridin-2-yl)propan-2-yl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.873348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9690372
• LogD (pH = 7.4): 2.094912
• Log P: 2.0981152
• 摩尔折射率: 100.3918 cm^3
• 极化性: 39.226 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: 1.89
• LOG S: -2.24
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6