2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 650537
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(cc(no1)CNC(=O)CC1c2c(CC1)cccc2)c1occc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H18N2O3/c22-19(10-14-8-7-13-4-1-2-5-16(13)14)20-12-15-11-18(24-21-15)17-6-3-9-23-17/h1-6,9,11,14H,7-8,10,12H2,(H,20,22)
• InChIKey: YQHDRWCVTPRELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(2-furyl)isoxazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.862928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6069741
• LogD (pH = 7.4): 2.6069741
• Log P: 2.6069744
• 摩尔折射率: 89.4101 cm^3
• 极化性: 35.185028 Å^3
• 极化表面积: 68.27 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.12
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 5