6-(benzyloxy)-1-cyclohexyl-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 506513
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(CC(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)C2CCCCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C25H33N3O4/c1-18-23(19(2)32-26-18)13-24(29)27-14-22(31-17-20-9-5-3-6-10-20)15-28(25(30)16-27)21-11-7-4-8-12-21/h3,5-6,9-10,21-22H,4,7-8,11-17H2,1-2H3
• InChIKey: UECQQEAFWDCESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.41441
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.430236
• LogD (pH = 7.4): 2.430283
• Log P: 2.4302835
• 摩尔折射率: 122.2361 cm^3
• 极化性: 46.875217 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.6
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6