methyl 3-benzamido-5-[(5-methylhex-5-en-2-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 559243
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CCC(=C)C)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC(CCC(=C)C)C
• InChI: InChI=1S/C28H34N4O4/c1-18(2)12-13-19(3)30-21-15-23-24(31-27(33)20-9-6-5-7-10-20)25(28(34)35-4)32(26(23)29-16-21)17-22-11-8-14-36-22/h5-7,9-10,15-16,19,22,30H,1,8,11-14,17H2,2-4H3,(H,31,33)
• InChIKey: VQYRHNSMGBNOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-[(5-methylhex-5-en-2-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-[(5-methylhex-5-en-2-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(1,4-dimethyl-4-penten-1-yl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.116557
• LogD (pH = 7.4): 5.126491
• Log P: 5.1266193
• 摩尔折射率: 142.9412 cm^3
• 极化性: 53.891663 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.66
• LOG S: -8.06
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10