1-[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]-3-methylpentane-1,4-dione

• ChemBase编号: 507430
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(C(=O)CN(C(=O)CC(C(=O)C)C)CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: CC(=O)C(CC(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)C
• InChI: InChI=1S/C24H34N2O4/c1-18(19(2)27)13-23(28)25-14-22(30-17-20-9-5-3-6-10-20)15-26(24(29)16-25)21-11-7-4-8-12-21/h3,5-6,9-10,18,21-22H,4,7-8,11-17H2,1-2H3
• InChIKey: WRWJSNHWSJVRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]-3-methylpentane-1,4-dione
• IUPAC传统名: 1-[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]-3-methylpentane-1,4-dione
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-(3-methyl-4-oxopentanoyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.853525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5979414
• LogD (pH = 7.4): 2.5979414
• Log P: 2.5979414
• 摩尔折射率: 115.3499 cm^3
• 极化性: 45.202305 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.1
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7