acetic acid methyl 1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,4aH,9H,9aH-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 200662
• 分子式: C31H32N4O6S
• 平均质量: 588.67398
• 单一同位素质量: 588.20425576
• SMILES: C12Nc3c(C1CC(NC2c1cc(c(cc1)OC)CSc1oc(nn1)c1ccccc1)C(=O)OC)cccc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COC(=O)C1NC(c2ccc(c(c2)CSc2nnc(o2)c2ccccc2)OC)C2C(C1)c1ccccc1N2
• InChI: InChI=1S/C29H28N4O4S.C2H4O2/c1-35-24-13-12-18(14-19(24)16-38-29-33-32-27(37-29)17-8-4-3-5-9-17)25-26-21(15-23(31-25)28(34)36-2)20-10-6-7-11-22(20)30-26;1-2(3)4/h3-14,21,23,25-26,30-31H,15-16H2,1-2H3;1H3,(H,3,4)
• InChIKey: NDNYYPLFNIRBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: acetic acid methyl 1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,4aH,9H,9aH-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: acetic acid methyl 1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,4aH,9H,9aH-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164256572
• PubChem CID: 44667491

理论计算性质

• Acid pKa: 19.191666
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.170734
• LogD (pH = 7.4): 4.4689865
• Log P: 4.474491
• 摩尔折射率: 158.9622 cm^3
• 极化性: 57.206276 Å^3
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 简要说明: Diastereomers(1:1)
• 分类: Derivatives & analogs of Natural Compounds