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

• ChemBase编号: 687894
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)Cc1ccco1
• InChI: InChI=1S/C23H22N2O4/c1-2-11-25(15-20-8-5-12-27-20)23(26)22-14-21(29-24-22)16-28-19-10-9-17-6-3-4-7-18(17)13-19/h1,5,8-10,12-14H,3-4,6-7,11,15-16H2
• InChIKey: UVVGSJFCNNVVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N-2-propyn-1-yl-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.973494
• LogD (pH = 7.4): 3.973494
• Log P: 3.973494
• 摩尔折射率: 109.019 cm^3
• 极化性: 40.491364 Å^3
• 极化表面积: 68.71 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: 0
• Log P: 4.33
• LOG S: -5.45
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 8