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

• ChemBase编号: 367271
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1CCCCC1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C27H32N4O4/c1-34-27(33)24-23(30-26(32)18-9-4-2-5-10-18)22-15-20(29-19-11-6-3-7-12-19)16-28-25(22)31(24)17-21-13-8-14-35-21/h2,4-5,9-10,15-16,19,21,29H,3,6-8,11-14,17H2,1H3,(H,30,32)
• InChIKey: YXYINBJHBAVALM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.791771
• LogD (pH = 7.4): 4.80135
• Log P: 4.801474
• 摩尔折射率: 136.7359 cm^3
• 极化性: 51.566467 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 5.35
• LOG S: -7.66
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7