4-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 784770
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(NCC(=O)NC1CC1)c1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)S(=O)(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C15H21N3O5S/c1-23-9-8-16-15(20)11-2-6-13(7-3-11)24(21,22)17-10-14(19)18-12-4-5-12/h2-3,6-7,12,17H,4-5,8-10H2,1H3,(H,16,20)(H,18,19)
• InChIKey: YEULEQRQFFLDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 4-[(cyclopropylcarbamoyl)methylsulfamoyl]-N-(2-methoxyethyl)benzamide
• 别名: 4-({[2-(cyclopropylamino)-2-oxoethyl]amino}sulfonyl)-N-(2-methoxyethyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.870099
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8094417
• LogD (pH = 7.4): -0.8107262
• Log P: -0.8094252
• 摩尔折射率: 88.1459 cm^3
• 极化性: 34.464413 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.52
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 8