3-(2H-1,3-benzodioxol-5-yl)-1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one

• ChemBase编号: 525925
• 分子式: C28H26N2O3
• 平均质量: 438.51764
• 单一同位素质量: 438.1943427
• SMILES: c12C(N(C(=O)CCc3cc4c(OCO4)cc3)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H26N2O3/c1-18-6-2-3-7-20(18)28-27-22(21-8-4-5-9-23(21)29-27)14-15-30(28)26(31)13-11-19-10-12-24-25(16-19)33-17-32-24/h2-10,12,16,28-29H,11,13-15,17H2,1H3
• InChIKey: PXNLXKZXNLSANO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.399992
• LogD (pH = 7.4): 5.399992
• Log P: 5.399992
• 摩尔折射率: 127.5593 cm^3
• 极化性: 50.495117 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.51
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4