2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide

• ChemBase编号: 838488
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC1c2c(OC(C1)(C)C)ccc(c2)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NC1CC(C)(C)Oc2c1cc(C)cc2
• InChI: InChI=1S/C22H23N3O3/c1-14-8-9-19-17(10-14)18(11-22(2,3)28-19)24-20(26)13-25-21(27)16-7-5-4-6-15(16)12-23-25/h4-10,12,18H,11,13H2,1-3H3,(H,24,26)
• InChIKey: JGIYPHAINBRYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-(2,2,6-trimethyl-3,4-dihydro-1-benzopyran-4-yl)acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-(2,2,6-trimethyl-3,4-dihydro-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.385971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8338585
• LogD (pH = 7.4): 2.8338583
• Log P: 2.8338585
• 摩尔折射率: 107.6183 cm^3
• 极化性: 40.392193 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.19
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3