1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one

• ChemBase编号: 610947
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCN(CC(C1)O)C(=O)C)cccc2
• InChI: InChI=1S/C18H24N4O4/c1-13(24)20-8-9-21(11-14(25)10-20)18(26)6-7-22-16-5-3-2-4-15(16)19-17(22)12-23/h2-5,14,23,25H,6-12H2,1H3
• InChIKey: JNQWUJFXXXKWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one
• IUPAC传统名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propan-1-one
• 别名: 1-acetyl-4-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.855566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4619155
• LogD (pH = 7.4): -1.4125886
• Log P: -1.4119188
• 摩尔折射率: 94.6915 cm^3
• 极化性: 37.844585 Å^3
• 极化表面积: 98.9 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.8
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 4