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

• ChemBase编号: 599494
• 分子式: C22H21N3OS
• 平均质量: 375.48664
• 单一同位素质量: 375.14053331
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1sc(nc1)C
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)C
• InChI: InChI=1S/C22H21N3OS/c1-14-23-12-17(27-14)13-25-10-9-19-18-7-2-3-8-20(18)24-21(19)22(25)15-5-4-6-16(26)11-15/h2-8,11-12,22,24,26H,9-10,13H2,1H3
• InChIKey: IAGBAMRTPZJTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• IUPAC传统名: 3-{2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• 别名: 3-{2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.386171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6791084
• LogD (pH = 7.4): 4.0796485
• Log P: 4.092739
• 摩尔折射率: 109.1838 cm^3
• 极化性: 42.954132 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.83
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3