4-[(cyclopropylmethyl)sulfamoyl]-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide

• ChemBase编号: 736847
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: S(=O)(=O)(NCC1CC1)c1ccc(C(=O)NCCn2cccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCC1CC1)NCCn1cccc1
• InChI: InChI=1S/C17H21N3O3S/c21-17(18-9-12-20-10-1-2-11-20)15-5-7-16(8-6-15)24(22,23)19-13-14-3-4-14/h1-2,5-8,10-11,14,19H,3-4,9,12-13H2,(H,18,21)
• InChIKey: VPDAMBSUYNOEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(cyclopropylmethyl)sulfamoyl]-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(cyclopropylmethylsulfamoyl)-N-[2-(pyrrol-1-yl)ethyl]benzamide
• 别名: 4-{[(cyclopropylmethyl)amino]sulfonyl}-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.897878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7631118
• LogD (pH = 7.4): 1.7619067
• Log P: 1.7631273
• 摩尔折射率: 92.7742 cm^3
• 极化性: 36.07644 Å^3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.54
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7