6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 675777
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2Cc3n(c(cc3CC2)C(=O)NC)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H23N3O3/c1-12-5-6-15-13(2)19(27-18(15)9-12)21(26)24-8-7-14-10-16(20(25)22-3)23(4)17(14)11-24/h5-6,9-10H,7-8,11H2,1-4H3,(H,22,25)
• InChIKey: NOTSAHVTJYXHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N,1-dimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.484214
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3594458
• LogD (pH = 7.4): 2.359446
• Log P: 2.359446
• 摩尔折射率: 105.0386 cm^3
• 极化性: 39.603275 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 2