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

• ChemBase编号: 453085
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)CC(=O)NCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H21N3O4/c1-26-20(25)18-7-6-13(27-18)10-21-19(24)12-23-9-8-15-14-4-2-3-5-16(14)22-17(15)11-23/h2-7,22H,8-12H2,1H3,(H,21,24)
• InChIKey: MAYGQVFYJCDEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamido)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[(2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamido)methyl]furan-2-carboxylate
• 别名: methyl 5-{[(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylacetyl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 13.180987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4550498
• LogD (pH = 7.4): 1.5744522
• Log P: 1.5762088
• 摩尔折射率: 100.5841 cm^3
• 极化性: 39.38847 Å^3
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.87
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 6