2-methoxy-1-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 785683
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCc2c(C1c1cccc(c1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H22N2O2/c1-14-6-5-7-15(12-14)21-20-17(10-11-23(21)19(24)13-25-2)16-8-3-4-9-18(16)22-20/h3-9,12,21-22H,10-11,13H2,1-2H3
• InChIKey: CHKVUYMBQXGZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-(methoxyacetyl)-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180264
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3237286
• LogD (pH = 7.4): 3.3237286
• Log P: 3.3237286
• 摩尔折射率: 98.9229 cm^3
• 极化性: 39.133232 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.33
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2