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

• ChemBase编号: 397208
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCCc1ccco1
• InChI: InChI=1S/C21H22N2O4/c24-21(22-10-9-17-6-3-11-25-17)20-13-19(27-23-20)14-26-18-8-7-15-4-1-2-5-16(15)12-18/h3,6-8,11-13H,1-2,4-5,9-10,14H2,(H,22,24)
• InChIKey: VNFUVZCHDNHZLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.175646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5816946
• LogD (pH = 7.4): 3.5816882
• Log P: 3.5816946
• 摩尔折射率: 101.4075 cm^3
• 极化性: 37.91133 Å^3
• 极化表面积: 77.5 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: 4.18
• LOG S: -5.85
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 7