N-[(1R,2R)-2-hydroxycyclohexyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-propylacetamide

• ChemBase编号: 368924
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N([C@H]1[C@H](O)CCCC1)CCC
• Canonical SMILES: CCCN([C@@H]1CCCC[C@H]1O)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H27N3O3/c1-3-12-22(17-10-6-7-11-18(17)24)19(25)13-23-20(26)16-9-5-4-8-15(16)14(2)21-23/h4-5,8-9,17-18,24H,3,6-7,10-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: FJOSVXMRWFZGHD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxycyclohexyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-propylacetamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxycyclohexyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-propylacetamide
• 别名: N-[(1R*,2R*)-2-hydroxycyclohexyl]-2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.535087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7808002
• LogD (pH = 7.4): 1.7808002
• Log P: 1.7808002
• 摩尔折射率: 100.2415 cm^3
• 极化性: 38.197052 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.83
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5