(1S,4S)-2-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 479569
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H22N2O4/c1-12-3-6-17(18(7-12)23-2)24-11-15-9-16(20-25-15)19(22)21-10-13-4-5-14(21)8-13/h3,6-7,9,13-14H,4-5,8,10-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: IECZMLMVVOKZPI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6657603
• LogD (pH = 7.4): 2.6657603
• Log P: 2.6657603
• 摩尔折射率: 93.0097 cm^3
• 极化性: 35.17532 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 1.98
• LOG S: -3.38
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4