N-(2,3-dihydro-1H-inden-2-yl)-4-(methoxymethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 330606
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(c(on1)C)COC)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C17H20N2O3/c1-11-15(10-21-3)16(18-22-11)17(20)19(2)14-8-12-6-4-5-7-13(12)9-14/h4-7,14H,8-10H2,1-3H3
• InChIKey: MXNYXAFYHGOFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-4-(methoxymethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-4-(methoxymethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-4-(methoxymethyl)-N,5-dimethylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2097619
• LogD (pH = 7.4): 2.2097619
• Log P: 2.2097619
• 摩尔折射率: 85.064 cm^3
• 极化性: 31.531635 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.08
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4