2-[(quinolin-6-yloxy)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 373762
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2nc(oc2)COc2cc3c(nccc3)cc2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C24H23N3O3/c28-23(26-12-16-10-17-3-5-19(16)24(17)7-8-24)21-13-30-22(27-21)14-29-18-4-6-20-15(11-18)2-1-9-25-20/h1-6,9,11,13,16-17,19H,7-8,10,12,14H2,(H,26,28)/t16-,17-,19-/m1/s1
• InChIKey: MWVWQZRIIKPEJH-ZHALLVOQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(quinolin-6-yloxy)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(quinolin-6-yloxy)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(6-quinolinyloxy)methyl]-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.214062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6622806
• LogD (pH = 7.4): 2.7136662
• Log P: 2.7143724
• 摩尔折射率: 111.4717 cm^3
• 极化性: 43.85403 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.39
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6