6-(benzyloxy)-1-cyclohexyl-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 366456
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(C(=O)CN(C(=O)CCn2nc(cc2)C)CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)CCn1ccc(n1)C
• InChI: InChI=1S/C25H34N4O3/c1-20-12-14-28(26-20)15-13-24(30)27-16-23(32-19-21-8-4-2-5-9-21)17-29(25(31)18-27)22-10-6-3-7-11-22/h2,4-5,8-9,12,14,22-23H,3,6-7,10-11,13,15-19H2,1H3
• InChIKey: KDQZBMUQPMSKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.414804
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3702097
• LogD (pH = 7.4): 2.3712711
• Log P: 2.3712847
• 摩尔折射率: 134.0242 cm^3
• 极化性: 47.767654 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.11
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7