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

• ChemBase编号: 315010
• 分子式: C28H30N4O6
• 平均质量: 518.561
• 单一同位素质量: 518.2165347
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1cc3c(OCCO3)cc1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H30N4O6/c1-17(2)8-9-32-25(28(34)35-3)24(31-27(33)22-5-4-10-36-22)20-14-19(16-30-26(20)32)29-15-18-6-7-21-23(13-18)38-12-11-37-21/h4-7,10,13-14,16-17,29H,8-9,11-12,15H2,1-3H3,(H,31,33)
• InChIKey: AOGJEXSDLJVHNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 5.6
• LOG S: -7.62
• 极化表面积: 116.85 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 8
• 质子供体: 2

JChem

• 摩尔折射率: 143.8501 cm^3
• 极化性: 53.92377 Å^3
• 极化表面积: 116.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 11.551044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.4840174
• LogD (pH = 7.4): 4.4922485
• Log P: 4.492385