N-(2-fluoro-5-methylphenyl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 682361
• 分子式: C17H25FN4O3S
• 平均质量: 384.4688032
• 单一同位素质量: 384.1631399
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2c(ccc(c2)C)F)CCC1)N1CCCC1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCCN(CC1)S(=O)(=O)N1CCCC1)F
• InChI: InChI=1S/C17H25FN4O3S/c1-14-5-6-15(18)16(13-14)19-17(23)20-7-4-10-22(12-11-20)26(24,25)21-8-2-3-9-21/h5-6,13H,2-4,7-12H2,1H3,(H,19,23)
• InChIKey: JQQWFOQCAPAAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane-1-carboxamide
• 别名: N-(2-fluoro-5-methylphenyl)-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.4217005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0069925
• LogD (pH = 7.4): 1.0069546
• Log P: 1.0069938
• 摩尔折射率: 99.5455 cm^3
• 极化性: 37.976574 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.36
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1