2-methyl-1-[2-(2,3,6-trimethylphenoxy)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 363674
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)COc2c(c(ccc2C)C)C)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)COc1c(C)ccc(c1C)C)C
• InChI: InChI=1S/C17H24N2O3/c1-11-5-6-12(2)17(14(11)4)22-10-16(21)19-8-7-15(20)18-9-13(19)3/h5-6,13H,7-10H2,1-4H3,(H,18,20)
• InChIKey: YLBPSNIFBJBGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-(2,3,6-trimethylphenoxy)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-[2-(2,3,6-trimethylphenoxy)acetyl]-1,4-diazepan-5-one
• 别名: 2-methyl-1-[(2,3,6-trimethylphenoxy)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.352898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8510112
• LogD (pH = 7.4): 1.851011
• Log P: 1.8510112
• 摩尔折射率: 85.2977 cm^3
• 极化性: 32.72862 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3