1-(2,3-dimethoxyphenyl)-2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 841195
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1c1cccc(c1OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C26H28N2O4/c1-29-16-18-12-11-17(32-18)15-28-14-13-20-19-7-4-5-9-22(19)27-24(20)25(28)21-8-6-10-23(30-2)26(21)31-3/h4-12,25,27H,13-16H2,1-3H3
• InChIKey: GCNPKHRHTMMXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxyphenyl)-2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2,3-dimethoxyphenyl)-2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2,3-dimethoxyphenyl)-2-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.269457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.712541
• LogD (pH = 7.4): 4.0170255
• Log P: 4.0226893
• 摩尔折射率: 124.5316 cm^3
• 极化性: 49.07394 Å^3
• 极化表面积: 59.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.83
• 极化表面积: 59.86 Å^2
• 可自由旋转的化学键: 4