2-methyl-4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 405636
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1nn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C25H29N5O4/c1-17(2)12-29-13-19(34-16-18-7-6-10-26-11-18)14-30(15-22(29)31)25(33)23-20-8-4-5-9-21(20)24(32)28(3)27-23/h4-11,17,19H,12-16H2,1-3H3
• InChIKey: PMNDCTDCKLBAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-methyl-4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one
• 别名: 4-{[4-isobutyl-3-oxo-6-(3-pyridinylmethoxy)-1,4-diazepan-1-yl]carbonyl}-2-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 18.431278
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3093296
• LogD (pH = 7.4): 1.3686517
• Log P: 1.3694772
• 摩尔折射率: 126.9483 cm^3
• 极化性: 48.186016 Å^3
• 极化表面积: 95.41 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.25
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 5