5-methoxy-3-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-indole

• ChemBase编号: 513396
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-14-17-10-16(24-2)5-6-18(17)22-19(14)12-23-8-9-25-20(13-23)15-4-3-7-21-11-15/h3-7,10-11,20,22H,8-9,12-13H2,1-2H3
• InChIKey: JGZIAYJPVHLLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-indole
• 别名: 5-methoxy-3-methyl-2-[(2-pyridin-3-ylmorpholin-4-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 17.042667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3150035
• LogD (pH = 7.4): 2.5395443
• Log P: 2.6372232
• 摩尔折射率: 98.2695 cm^3
• 极化性: 39.21929 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.04
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4