1-(1H-imidazole-5-carbonyl)-4-[2-(morpholin-4-yl)ethyl]-1,4-diazepan-6-ol

• ChemBase编号: 538922
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: N1(C(=O)c2[nH]cnc2)CC(CN(CC1)CCN1CCOCC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnc[nH]1)CCN1CCOCC1
• InChI: InChI=1S/C15H25N5O3/c21-13-10-19(2-1-18-5-7-23-8-6-18)3-4-20(11-13)15(22)14-9-16-12-17-14/h9,12-13,21H,1-8,10-11H2,(H,16,17)
• InChIKey: BMLTUNMTDPAPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazole-5-carbonyl)-4-[2-(morpholin-4-yl)ethyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(3H-imidazole-4-carbonyl)-4-[2-(morpholin-4-yl)ethyl]-1,4-diazepan-6-ol
• 别名: 1-(1H-imidazol-5-ylcarbonyl)-4-(2-morpholin-4-ylethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.45089
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1493235
• LogD (pH = 7.4): -2.3634193
• Log P: -2.0474868
• 摩尔折射率: 86.8683 cm^3
• 极化性: 33.200855 Å^3
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.22
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 4