N-cyclopropyl-3-{[3-(3-oxopiperazin-1-yl)propyl]sulfamoyl}benzamide

• ChemBase编号: 584574
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNS(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H24N4O4S/c22-16-12-21(10-8-18-16)9-2-7-19-26(24,25)15-4-1-3-13(11-15)17(23)20-14-5-6-14/h1,3-4,11,14,19H,2,5-10,12H2,(H,18,22)(H,20,23)
• InChIKey: FUCKFXGSDWUMJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[3-(3-oxopiperazin-1-yl)propyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[3-(3-oxopiperazin-1-yl)propyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({[3-(3-oxopiperazin-1-yl)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.883683
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1191472
• LogD (pH = 7.4): -0.8611823
• Log P: -0.8553704
• 摩尔折射率: 98.0179 cm^3
• 极化性: 38.20053 Å^3
• 极化表面积: 107.61 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: 5
• 质子供体: 3
• Log P: -1.11
• LOG S: -2.34
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 7