1-cyclohexyl-4-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 318012
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)Cn1nc(nc1C)C
• InChI: InChI=1S/C23H32N6O3/c1-17-25-18(2)29(26-17)15-22(30)27-12-21(32-16-19-7-6-10-24-11-19)13-28(23(31)14-27)20-8-4-3-5-9-20/h6-7,10-11,20-21H,3-5,8-9,12-16H2,1-2H3
• InChIKey: MHYCTJVAIATEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.41258
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6953215
• LogD (pH = 7.4): 0.75589305
• Log P: 0.75673443
• 摩尔折射率: 130.8156 cm^3
• 极化性: 45.94416 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.36
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6