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

• ChemBase编号: 406388
• 分子式: C28H26N6O4S
• 平均质量: 542.60884
• 单一同位素质量: 542.17362434
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc2c(nsn2)cc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C28H26N6O4S/c1-37-28(36)25-24(31-27(35)18-6-3-2-4-7-18)21-13-19(15-30-26(21)34(25)16-20-8-5-11-38-20)29-14-17-9-10-22-23(12-17)33-39-32-22/h2-4,6-7,9-10,12-13,15,20,29H,5,8,11,14,16H2,1H3,(H,31,35)
• InChIKey: KIHWMJVNXHUUDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082287
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.8623424
• LogD (pH = 7.4): 4.8702044
• Log P: 4.8703055
• 摩尔折射率: 150.8167 cm^3
• 极化性: 57.14789 Å^3
• 极化表面积: 120.26 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: 4.6
• LOG S: -7.89
• 极化表面积: 120.26 Å^2
• 可自由旋转的化学键: 8