N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 512102
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H23N3O2/c1-10-7-11(2)17-15(8-10)12(3)18(20-17)19(23)22(6)9-16-13(4)21-24-14(16)5/h7-8,20H,9H2,1-6H3
• InChIKey: QQDIACAQXHDMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.055121
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2501729
• LogD (pH = 7.4): 3.2502148
• Log P: 3.2502155
• 摩尔折射率: 96.8132 cm^3
• 极化性: 36.441883 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.21
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3