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

• ChemBase编号: 442597
• 分子式: C21H22N4O5
• 平均质量: 410.42318
• 单一同位素质量: 410.15901982
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc2c(OCCO2)cc1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22N4O5/c1-12(26)24-18-15-9-14(11-23-20(15)25(2)19(18)21(27)28-3)22-10-13-4-5-16-17(8-13)30-7-6-29-16/h4-5,8-9,11,22H,6-7,10H2,1-3H3,(H,24,26)
• InChIKey: QJLXDWPZGSYAHO-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-acetamido-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-acetamido-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.470519
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9579296
• LogD (pH = 7.4): 1.9668945
• Log P: 1.9670458
• 摩尔折射率: 112.3665 cm^3
• 极化性: 41.96449 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 2.95
• LOG S: -5.7
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 5