5-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 628391
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c24-18(23-10-11-25-17-9-5-4-8-16(17)23)14-12-20-19(21-13-14)22-15-6-2-1-3-7-15/h1-3,6-7,12-13,16-17H,4-5,8-11H2,(H,20,21,22)/t16-,17-/m1/s1
• InChIKey: BFAVGYHCIRHVND-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[(4aR,8aR)-octahydro-1,4-benzoxazine-4-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylcarbonyl]-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.806592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6624029
• LogD (pH = 7.4): 2.6624064
• Log P: 2.662408
• 摩尔折射率: 95.1842 cm^3
• 极化性: 36.080193 Å^3
• 极化表面积: 67.35 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: 1.14
• LOG S: -2.64
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3