4-(2-methoxypyridine-3-carbonyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 338719
• 分子式: C23H26N6O4
• 平均质量: 450.49034
• 单一同位素质量: 450.20155334
• SMILES: N1(C(=O)c2c(nccc2)OC)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1
• Canonical SMILES: COc1ncccc1C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H26N6O4/c1-27-11-18(10-26-27)12-28-13-19(33-16-17-5-3-7-24-9-17)14-29(15-21(28)30)23(31)20-6-4-8-25-22(20)32-2/h3-11,19H,12-16H2,1-2H3
• InChIKey: XJAVJJCCSFYAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxypyridine-3-carbonyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-methoxypyridine-3-carbonyl)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2-methoxy-3-pyridinyl)carbonyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.04885429
• LogD (pH = 7.4): 0.10831823
• Log P: 0.10914539
• 摩尔折射率: 131.9662 cm^3
• 极化性: 45.762306 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.387466

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.18
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 6