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

• ChemBase编号: 519831
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](N(C2)Cc1nc(no1)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1Cc1onc(n1)c1ccco1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H18N4O4/c1-26-20(25)16-9-13-12-5-2-3-6-14(12)21-15(13)10-24(16)11-18-22-19(23-28-18)17-7-4-8-27-17/h2-8,16,21H,9-11H2,1H3/t16-/m0/s1
• InChIKey: CVLIJIKQLDCZJM-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.369125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8391452
• LogD (pH = 7.4): 2.8402543
• Log P: 2.8402684
• 摩尔折射率: 111.831 cm^3
• 极化性: 40.003075 Å^3
• 极化表面积: 97.39 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: 7
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.16
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5