1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 713788
• 分子式: C18H19N3O6
• 平均质量: 373.35996
• 单一同位素质量: 373.12738534
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N3O6/c1-11-7-19-16(22)4-5-21(11)18(23)13-8-25-17(20-13)9-24-12-2-3-14-15(6-12)27-10-26-14/h2-3,6,8,11H,4-5,7,9-10H2,1H3,(H,19,22)
• InChIKey: HBQWJJWITNIIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.278637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23896126
• LogD (pH = 7.4): 0.23896079
• Log P: 0.2389613
• 摩尔折射率: 91.3896 cm^3
• 极化性: 35.417904 Å^3
• 极化表面积: 103.13 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: 7
• 质子供体: 1
• Log P: -1.77
• LOG S: -1.72
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 4