N-({1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 771112
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)Cn2c(ncc2)CC)CCC1)O)C
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(CC1)(O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H26N4O4S/c1-3-13-16-7-10-19(13)11-14(20)18-8-4-5-15(21,6-9-18)12-17-24(2,22)23/h7,10,17,21H,3-6,8-9,11-12H2,1-2H3
• InChIKey: ZXDXHRYYBQPOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[2-(2-ethylimidazol-1-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• 别名: N-({1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-hydroxy-4-azepanyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.958602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.685922
• LogD (pH = 7.4): -1.8797842
• Log P: -1.7034621
• 摩尔折射率: 89.9304 cm^3
• 极化性: 35.675545 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.22
• LOG S: -2.08
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5