1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 440361
• 分子式: C14H26N6O3
• 平均质量: 326.39464
• 单一同位素质量: 326.20663872
• SMILES: N1(C(=O)CN(CCOC)C)CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: COCCN(CC(=O)N1CCN(CC(C1)O)Cc1c[nH]nn1)C
• InChI: InChI=1S/C14H26N6O3/c1-18(5-6-23-2)11-14(22)20-4-3-19(9-13(21)10-20)8-12-7-15-17-16-12/h7,13,21H,3-6,8-11H2,1-2H3,(H,15,16,17)
• InChIKey: TZQFEOHHEQZHSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 1-[N-(2-methoxyethyl)-N-methylglycyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.8293295
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7956424
• LogD (pH = 7.4): -2.0326338
• Log P: -1.9208174
• 摩尔折射率: 86.8792 cm^3
• 极化性: 33.268436 Å^3
• 极化表面积: 97.82 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: 7
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.23
• 极化表面积: 97.82 Å^2
• 可自由旋转的化学键: 7