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

• ChemBase编号: 648128
• 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)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H22N2O4/c1-12-3-6-16(17(7-12)23-2)24-11-18-20-15(10-25-18)19(22)21-9-13-4-5-14(21)8-13/h3,6-7,10,13-14H,4-5,8-9,11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: IFFBRXZNUJKFSK-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazol-4-yl}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): 2.3962715
• LogD (pH = 7.4): 2.3962715
• Log P: 2.3962715
• 摩尔折射率: 91.7266 cm^3
• 极化性: 35.171036 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: 1.55
• LOG S: -3.02
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4