N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 640031
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2c(cc1)CCC2)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)CCC2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N2O2/c1-23(21(24)18-11-10-15-8-5-9-17(15)12-18)14-19-13-20(22-25-19)16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3
• InChIKey: OPRNEYJVYVWYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-5-indanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3210187
• LogD (pH = 7.4): 4.321019
• Log P: 4.321019
• 摩尔折射率: 98.5073 cm^3
• 极化性: 38.0235 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.01
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4