1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 762348
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)CCC(=O)NCC1C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C18H24N2O4/c1-4-10-24-15-7-6-14(11-16(15)23-5-2)18(22)20-9-8-17(21)19-12-13(20)3/h4,6-7,11,13H,1,5,8-10,12H2,2-3H3,(H,19,21)
• InChIKey: OHXBHTROFYUPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[4-(allyloxy)-3-ethoxybenzoyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.688672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.420733
• LogD (pH = 7.4): 1.4207329
• Log P: 1.4207331
• 摩尔折射率: 91.7202 cm^3
• 极化性: 35.02773 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.27
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6