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

• ChemBase编号: 523853
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O/c1-17-20-13-19(27-2)6-7-21(20)24-22(17)16-26-10-4-9-25(11-12-26)15-18-5-3-8-23-14-18/h3,5-8,13-14,24H,4,9-12,15-16H2,1-2H3
• InChIKey: GHDBWSRACMTKGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.042725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5095115
• LogD (pH = 7.4): 1.208588
• Log P: 2.7030358
• 摩尔折射率: 110.4403 cm^3
• 极化性: 43.77635 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.22
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5