1-(4-methoxy-2,3-dimethylphenyl)-2-[5-(methoxymethyl)furan-2-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 411029
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c12C(N(C(=O)c3oc(cc3)COC)CCc1c1c([nH]2)cccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1c1ccc(c(c1C)C)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C27H28N2O4/c1-16-17(2)23(32-4)12-10-19(16)26-25-21(20-7-5-6-8-22(20)28-25)13-14-29(26)27(30)24-11-9-18(33-24)15-31-3/h5-12,26,28H,13-15H2,1-4H3
• InChIKey: NKFSAXQOYFHMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-2,3-dimethylphenyl)-2-[5-(methoxymethyl)furan-2-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(4-methoxy-2,3-dimethylphenyl)-2-[5-(methoxymethyl)furan-2-carbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(4-methoxy-2,3-dimethylphenyl)-2-[5-(methoxymethyl)-2-furoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.179785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5637994
• LogD (pH = 7.4): 4.5637994
• Log P: 4.5637994
• 摩尔折射率: 128.4799 cm^3
• 极化性: 49.62684 Å^3
• 极化表面积: 67.7 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: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.17
• 极化表面积: 67.7 Å^2
• 可自由旋转的化学键: 3