5-methoxy-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 579773
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1cc(no1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C22H21N3O4/c1-25-20-8-7-17(28-3)10-15(20)11-21(25)22(26)23-13-18-12-19(24-29-18)14-5-4-6-16(9-14)27-2/h4-12H,13H2,1-3H3,(H,23,26)
• InChIKey: URIGWEDFSQKJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-methylindole-2-carboxamide
• 别名: 5-methoxy-N-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.61927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0167537
• LogD (pH = 7.4): 3.0167542
• Log P: 3.0167542
• 摩尔折射率: 109.5165 cm^3
• 极化性: 43.535362 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.8
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6