5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 226867
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cn(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C24H28N2O4/c1-26-15-21(20-14-19(29-3)8-9-22(20)26)23(27)25-16-24(10-12-30-13-11-24)17-4-6-18(28-2)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3,(H,25,27)
• InChIKey: FRZSZGQDIOOTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: 5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methylindole-3-carboxamide

登记号

• PubChem SID: 164282777
• PubChem CID: 71754015

理论计算性质

• Acid pKa: 15.33452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9882488
• LogD (pH = 7.4): 2.9882493
• Log P: 2.9882493
• 摩尔折射率: 116.7293 cm^3
• 极化性: 45.770824 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds