5-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 679618
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNCC1(O)CNCCOC1)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNCC1(O)CNCCOC1)cc2)C
• InChI: InChI=1S/C16H24N4O3/c1-19-13-4-3-12(7-14(13)20(2)15(19)21)8-18-10-16(22)9-17-5-6-23-11-16/h3-4,7,17-18,22H,5-6,8-11H2,1-2H3
• InChIKey: POLUPOUBJJIFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 13.301442
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.425623
• LogD (pH = 7.4): -2.7570837
• Log P: -0.4957131
• 摩尔折射率: 87.1256 cm^3
• 极化性: 33.980507 Å^3
• 极化表面积: 77.07 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: 3
• Log P: -0.36
• LOG S: -1.33
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 4