4-(2-methoxyethyl)-1-[(2,4,5-trimethylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 581215
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(=O)N(CCN(Cc2cc(c(cc2C)C)C)CC1)CCOC
• Canonical SMILES: COCCN1CCN(CCC1=O)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C18H28N2O2/c1-14-11-16(3)17(12-15(14)2)13-19-6-5-18(21)20(8-7-19)9-10-22-4/h11-12H,5-10,13H2,1-4H3
• InChIKey: GCCGLBRYWFBEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-1-[(2,4,5-trimethylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(2-methoxyethyl)-1-[(2,4,5-trimethylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-(2-methoxyethyl)-1-(2,4,5-trimethylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45356837
• LogD (pH = 7.4): 1.2429485
• Log P: 2.591812
• 摩尔折射率: 91.1984 cm^3
• 极化性: 34.891342 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -0.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4