methyl 1-benzyl-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 338068
• 分子式: C31H27N5O5
• 平均质量: 549.57658
• 单一同位素质量: 549.20121899
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1cc2c(OCCO2)cc1)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H27N5O5/c1-39-31(38)28-27(35-30(37)22-8-5-11-32-17-22)24-15-23(18-34-29(24)36(28)19-20-6-3-2-4-7-20)33-16-21-9-10-25-26(14-21)41-13-12-40-25/h2-11,14-15,17-18,33H,12-13,16,19H2,1H3,(H,35,37)
• InChIKey: FBJBZALDRARZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.928187
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.3164983
• LogD (pH = 7.4): 4.327873
• Log P: 4.328021
• 摩尔折射率: 155.4927 cm^3
• 极化性: 58.35573 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.92
• LOG S: -8.97
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 8