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

• ChemBase编号: 618082
• 分子式: C27H26N4O5
• 平均质量: 486.51914
• 单一同位素质量: 486.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc2c(OCC2)cc1)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(NCc3ccc4c(c3)CCO4)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C27H26N4O5/c1-31-24(27(33)35-3)23(30-26(32)17-5-7-20(34-2)8-6-17)21-13-19(15-29-25(21)31)28-14-16-4-9-22-18(12-16)10-11-36-22/h4-9,12-13,15,28H,10-11,14H2,1-3H3,(H,30,32)
• InChIKey: DITBCJOYENSQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-3-(4-methoxybenzamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-3-[(4-methoxybenzoyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.780758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0235815
• LogD (pH = 7.4): 4.032518
• Log P: 4.032634
• 摩尔折射率: 138.3156 cm^3
• 极化性: 51.42361 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.66
• LOG S: -7.24
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 6