3-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 460972
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: [nH]1c2c(c(c1)CCNC(=O)C1ON=C(C1)C)cccc2C
• Canonical SMILES: O=C(C1ON=C(C1)C)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C16H19N3O2/c1-10-4-3-5-13-12(9-18-15(10)13)6-7-17-16(20)14-8-11(2)19-21-14/h3-5,9,14,18H,6-8H2,1-2H3,(H,17,20)
• InChIKey: CHWRNRUQMVLSAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1265135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.147436
• LogD (pH = 7.4): 2.1638396
• Log P: 2.1640527
• 摩尔折射率: 80.6832 cm^3
• 极化性: 32.082684 Å^3
• 极化表面积: 66.48 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: 2
• Log P: 2.14
• LOG S: -3.11
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4