N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 623937
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H23N3O4/c1-14-18-5-3-4-6-19(18)22(27)25(24-14)12-21(26)23-11-15-9-16-7-8-17(28-2)10-20(16)29-13-15/h3-8,10,15H,9,11-13H2,1-2H3,(H,23,26)
• InChIKey: NKZOJHBISVSCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.821994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5842154
• LogD (pH = 7.4): 1.5842154
• Log P: 1.5842154
• 摩尔折射率: 108.6317 cm^3
• 极化性: 41.1622 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.34
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5