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

• ChemBase编号: 831959
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-14-17-7-3-4-8-18(17)21(26)24(23-14)13-20(25)22-12-16-11-10-15-6-2-5-9-19(15)27-16/h2-9,16H,10-13H2,1H3,(H,22,25)/t16-/m1/s1
• InChIKey: SXRXJJKVTWSRRB-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.877306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1417007
• LogD (pH = 7.4): 2.1417007
• Log P: 2.1417007
• 摩尔折射率: 101.8295 cm^3
• 极化性: 38.55793 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.35
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4