{2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl}methyl acetate

• ChemBase编号: 822011
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(c(c(c(cc1C)C)COC(=O)C)C)CN1CCC(=O)NCC1C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CN1CCC(=O)NCC1C)C
• InChI: InChI=1S/C19H28N2O3/c1-12-8-13(2)18(11-24-16(5)22)15(4)17(12)10-21-7-6-19(23)20-9-14(21)3/h8,14H,6-7,9-11H2,1-5H3,(H,20,23)
• InChIKey: OZAGFMYIURGYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl}methyl acetate
• IUPAC传统名: {2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl}methyl acetate
• 别名: 2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzyl acetate

理论计算性质

JChem

• Acid pKa: 14.749377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6289906
• LogD (pH = 7.4): 1.0173906
• Log P: 2.505462
• 摩尔折射率: 95.6444 cm^3
• 极化性: 36.799118 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5