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

• ChemBase编号: 419727
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1sc(nc1)N1CCOCC1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C25H26N4O2S/c30-18-5-3-4-17(14-18)24-23-21(20-6-1-2-7-22(20)27-23)8-9-29(24)16-19-15-26-25(32-19)28-10-12-31-13-11-28/h1-7,14-15,24,27,30H,8-13,16H2
• InChIKey: PODISRKATPIDHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[2-(morpholin-4-yl)-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-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• 别名: 3-(2-{[2-(4-morpholinyl)-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: 9.386154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.167178
• LogD (pH = 7.4): 4.5315294
• Log P: 4.543468
• 摩尔折射率: 127.7195 cm^3
• 极化性: 49.63611 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 3.67
• LOG S: -5.25
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 4