1-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 468622
• 分子式: C25H25N3O2S
• 平均质量: 431.5499
• 单一同位素质量: 431.16674806
• SMILES: c12C(N(C(=O)CCc3c(ncs3)C)CCc1c1c([nH]2)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C25H25N3O2S/c1-16-22(31-15-26-16)11-12-23(29)28-14-13-18-17-7-3-5-9-20(17)27-24(18)25(28)19-8-4-6-10-21(19)30-2/h3-10,15,25,27H,11-14H2,1-2H3
• InChIKey: OAXKTKZBXHBOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[1-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-(2-methoxyphenyl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.178155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.027935
• LogD (pH = 7.4): 4.028264
• Log P: 4.0282683
• 摩尔折射率: 122.9524 cm^3
• 极化性: 48.29013 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.4
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4