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

• ChemBase编号: 654823
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: C(=O)(C1c2c(CC1)cccc2)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)C1CCc2c1cccc2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N2O2/c1-23(21(24)19-12-11-15-7-5-6-10-18(15)19)14-17-13-20(22-25-17)16-8-3-2-4-9-16/h2-10,13,19H,11-12,14H2,1H3
• InChIKey: XSCPCJSUYOOSSQ-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-1-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1-indanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8861804
• LogD (pH = 7.4): 3.8861806
• Log P: 3.8861806
• 摩尔折射率: 97.491 cm^3
• 极化性: 38.40291 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: 2.74
• LOG S: -3.96
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4