1-(2-methoxyethyl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1H-indole-5-carboxamide

• ChemBase编号: 227914
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: n1(c2c(cc1)cc(C(=O)NCC1(c3ccc(cc3)OC)CCOCC1)cc2)CCOC
• Canonical SMILES: COCCn1ccc2c1ccc(c2)C(=O)NCC1(CCOCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H30N2O4/c1-29-16-13-27-12-9-19-17-20(3-8-23(19)27)24(28)26-18-25(10-14-31-15-11-25)21-4-6-22(30-2)7-5-21/h3-9,12,17H,10-11,13-16,18H2,1-2H3,(H,26,28)
• InChIKey: IWCHRGYAKUWTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1H-indole-5-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}indole-5-carboxamide

登记号

• PubChem SID: 164283824
• PubChem CID: 71755033

理论计算性质

• Acid pKa: 14.975478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0989444
• LogD (pH = 7.4): 3.0989451
• Log P: 3.0989451
• 摩尔折射率: 121.3096 cm^3
• 极化性: 47.62388 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 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