6-hydroxy-4-propyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 326856
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C(=O)CN(CC(C1)O)CCC)Cc1cnccc1
• Canonical SMILES: CCCN1CC(O)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C14H21N3O2/c1-2-6-16-9-13(18)10-17(14(19)11-16)8-12-4-3-5-15-7-12/h3-5,7,13,18H,2,6,8-11H2,1H3
• InChIKey: BZMFZGSSQSOGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-4-propyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-hydroxy-4-propyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-hydroxy-4-propyl-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0410056
• LogD (pH = 7.4): -0.40858445
• Log P: -0.10716655
• 摩尔折射率: 73.4101 cm^3
• 极化性: 28.62843 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: 0.11
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2