N-(oxolan-3-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 484228
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NC1COCC1
• InChI: InChI=1S/C19H22N2O4/c22-19(20-15-7-8-23-11-15)18-10-17(25-21-18)12-24-16-6-5-13-3-1-2-4-14(13)9-16/h5-6,9-10,15H,1-4,7-8,11-12H2,(H,20,22)
• InChIKey: HLDPWCKAMVQGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(oxolan-3-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(tetrahydro-3-furanyl)-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.274085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6382413
• LogD (pH = 7.4): 2.6382363
• Log P: 2.6382415
• 摩尔折射率: 93.1487 cm^3
• 极化性: 35.11317 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 2.93
• LOG S: -4.67
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5