N-methyl-5-[(quinolin-8-yloxy)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 695707
• 分子式: C25H23N3O3
• 平均质量: 413.46842
• 单一同位素质量: 413.17394161
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C25H23N3O3/c1-28(22-12-4-8-17-7-2-3-11-20(17)22)25(29)21-15-19(31-27-21)16-30-23-13-5-9-18-10-6-14-26-24(18)23/h2-3,5-7,9-11,13-15,22H,4,8,12,16H2,1H3
• InChIKey: VAPNYGLPWOAPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(quinolin-8-yloxy)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(quinolin-8-yloxy)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-[(8-quinolinyloxy)methyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.378426
• LogD (pH = 7.4): 4.379346
• Log P: 4.379358
• 摩尔折射率: 117.6688 cm^3
• 极化性: 45.872555 Å^3
• 极化表面积: 68.46 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: 4.21
• LOG S: -5.62
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5