(1R,2R,4R)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 551423
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C18H19N3O2/c1-21(18(22)16-9-12-2-3-14(16)8-12)11-15-10-17(20-23-15)13-4-6-19-7-5-13/h2-7,10,12,14,16H,8-9,11H2,1H3/t12-,14+,16-/m1/s1
• InChIKey: LGJBLLLRJXIGLI-IVMMDQJWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6540167
• LogD (pH = 7.4): 1.6587502
• Log P: 1.6588109
• 摩尔折射率: 87.8115 cm^3
• 极化性: 34.288147 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.06
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4