N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-(propan-2-yl)-1H-indole-3-carboxamide

• ChemBase编号: 227877
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(cn(c2c1cccc2)C(C)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C25H30N2O3/c1-18(2)27-16-22(21-6-4-5-7-23(21)27)24(28)26-17-25(12-14-30-15-13-25)19-8-10-20(29-3)11-9-19/h4-11,16,18H,12-15,17H2,1-3H3,(H,26,28)
• InChIKey: NVKVFXRYQMZZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-(propan-2-yl)-1H-indole-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}indole-3-carboxamide

登记号

• PubChem SID: 164283787
• PubChem CID: 71754995

理论计算性质

• Acid pKa: 15.156946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9193032
• LogD (pH = 7.4): 3.9193037
• Log P: 3.9193037
• 摩尔折射率: 119.4335 cm^3
• 极化性: 46.953754 Å^3
• 极化表面积: 52.49 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