N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 741828
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O2/c1-11-7-8-12(2)20-19(11)16(13(3)21-20)9-18(24)23(6)10-17-14(4)22-25-15(17)5/h7-8,21H,9-10H2,1-6H3
• InChIKey: IGDYXLXOPJAWHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.964771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9964771
• LogD (pH = 7.4): 2.996519
• Log P: 2.9965198
• 摩尔折射率: 101.0956 cm^3
• 极化性: 38.492226 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 2.86
• LOG S: -4.12
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4