[(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 784286
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN(C(c1nocc1)C)C
• Canonical SMILES: CC(N(Cc1cccc2c1[nH]c(c2C)C)C)c1ccon1
• InChI: InChI=1S/C17H21N3O/c1-11-12(2)18-17-14(6-5-7-15(11)17)10-20(4)13(3)16-8-9-21-19-16/h5-9,13,18H,10H2,1-4H3
• InChIKey: MNAFGLLFKOTUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-[(2,3-dimethyl-1H-indol-7-yl)methyl]-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 17.26946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6478444
• LogD (pH = 7.4): 3.2027805
• Log P: 3.465642
• 摩尔折射率: 85.9044 cm^3
• 极化性: 33.550217 Å^3
• 极化表面积: 45.06 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: 2.9
• LOG S: -2.73
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4