N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 770300
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1n(c2c(c1CNC(=O)CCN1OCCCC1)cc(cc2)C)C
• Canonical SMILES: O=C(NCc1nn(c2c1cc(C)cc2)C)CCN1CCCCO1
• InChI: InChI=1S/C17H24N4O2/c1-13-5-6-16-14(11-13)15(19-20(16)2)12-18-17(22)7-9-21-8-3-4-10-23-21/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,18,22)
• InChIKey: SZDPNQRLLNSQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.480967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1061904
• LogD (pH = 7.4): 1.1068573
• Log P: 1.1068658
• 摩尔折射率: 100.3469 cm^3
• 极化性: 35.590775 Å^3
• 极化表面积: 59.39 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: 0.94
• LOG S: -2.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5