N-[2-(4-methoxyphenyl)ethyl]-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamide

• ChemBase编号: 666632
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H25N3O2/c1-27-17-8-6-16(7-9-17)10-12-23-22(26)15-25-13-11-19-18-4-2-3-5-20(18)24-21(19)14-25/h2-9,24H,10-15H2,1H3,(H,23,26)
• InChIKey: HHOSOEBHOPTNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.577874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4349325
• LogD (pH = 7.4): 2.7183454
• Log P: 2.723474
• 摩尔折射率: 107.5086 cm^3
• 极化性: 42.488304 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.68
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6