N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 532112
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C23H23N3O3/c27-23(25-9-7-17-11-15-3-4-16(17)10-15)22-13-20(29-26-22)14-28-19-5-6-21-18(12-19)2-1-8-24-21/h1-6,8,12-13,15-17H,7,9-11,14H2,(H,25,27)/t15-,16+,17-/m1/s1
• InChIKey: CBIVKBNIVROOIG-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.180393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1747577
• LogD (pH = 7.4): 3.226425
• Log P: 3.2271357
• 摩尔折射率: 110.2113 cm^3
• 极化性: 42.745472 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.15
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7