3-(3-chloro-1,2-oxazol-5-yl)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]propanamide

• ChemBase编号: 331037
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCc1cc(no1)Cl)C)C
• Canonical SMILES: O=C(CCc1onc(c1)Cl)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H18ClN3O2/c1-10-11(2)20-15-5-3-12(7-14(10)15)9-19-17(22)6-4-13-8-16(18)21-23-13/h3,5,7-8,20H,4,6,9H2,1-2H3,(H,19,22)
• InChIKey: RTGMBOLMADQMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]propanamide
• 别名: 3-(3-chloroisoxazol-5-yl)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.473923
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.961375
• LogD (pH = 7.4): 2.961375
• Log P: 2.961375
• 摩尔折射率: 91.9151 cm^3
• 极化性: 35.15651 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.46
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5