N-({4-hydroxy-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]azepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 689970
• 分子式: C14H25N5O4S
• 平均质量: 359.4444
• 单一同位素质量: 359.16272531
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)CCCn2ncnc2)CCC1)O)C
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNS(=O)(=O)C)CCCn1ncnc1
• InChI: InChI=1S/C14H25N5O4S/c1-24(22,23)17-10-14(21)5-3-7-18(9-6-14)13(20)4-2-8-19-12-15-11-16-19/h11-12,17,21H,2-10H2,1H3
• InChIKey: IUCYVDJTEDQMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]azepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]azepan-4-yl}methyl)methanesulfonamide
• 别名: N-({4-hydroxy-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4-azepanyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.957918
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3655133
• LogD (pH = 7.4): -2.3663206
• Log P: -2.3652544
• 摩尔折射率: 100.5432 cm^3
• 极化性: 34.912113 Å^3
• 极化表面积: 117.42 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: 6
• 质子供体: 2
• Log P: -2.09
• LOG S: -1.35
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 6