1-ethyl-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-indole-5-carboxamide

• ChemBase编号: 847532
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2c(n(cc2)CC)cc1)C)c1ccccc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H21N3O2/c1-3-25-12-11-17-13-18(9-10-21(17)25)22(26)24(2)15-19-14-20(23-27-19)16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3
• InChIKey: SNDCKJDMVPOWCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9925792
• LogD (pH = 7.4): 3.9925795
• Log P: 3.9925797
• 摩尔折射率: 106.3579 cm^3
• 极化性: 42.22369 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 2.53
• LOG S: -3.98
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5