1-cyclohexyl-4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 328142
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: N1(C(=O)CN(C(=O)CCc2c(onc2C)C)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C25H34N4O4/c1-18-23(19(2)33-27-18)10-11-24(30)28-14-22(32-17-20-7-6-12-26-13-20)15-29(25(31)16-28)21-8-4-3-5-9-21/h6-7,12-13,21-22H,3-5,8-11,14-17H2,1-2H3
• InChIKey: SYDDOUUZCXWHOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414835
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5969784
• LogD (pH = 7.4): 1.6563538
• Log P: 1.6571798
• 摩尔折射率: 124.6802 cm^3
• 极化性: 47.833885 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.26
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7