1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]azepane

• ChemBase编号: 189949
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2CCCCCC2)c(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1CN1CCCCCC1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H31N3O/c1-29-23-11-10-18(16-19(23)17-28-14-6-2-3-7-15-28)24-25-21(12-13-26-24)20-8-4-5-9-22(20)27-25/h4-5,8-11,16,24,26-27H,2-3,6-7,12-15,17H2,1H3
• InChIKey: MZVGBLCKPWUHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]azepane
• IUPAC传统名: 1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]azepane

登记号

• PubChem SID: 164245859
• PubChem CID: 3757547

理论计算性质

• 极化性: 47.658966 Å^3
• 极化表面积: 40.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.279617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.98255336
• LogD (pH = 7.4): 2.3079753
• Log P: 4.453147
• 摩尔折射率: 119.6113 cm^3

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds