N,1-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 346046
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)n(ccc1)C
• Canonical SMILES: CN(C(=O)c1cccn1C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C17H17N3O/c1-19-11-5-9-16(19)17(21)20(2)12-13-6-3-8-15-14(13)7-4-10-18-15/h3-11H,12H2,1-2H3
• InChIKey: PUYGUNWGONBBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
• 别名: N,1-dimethyl-N-(5-quinolinylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3588438
• LogD (pH = 7.4): 2.3766944
• Log P: 2.3769274
• 摩尔折射率: 82.9967 cm^3
• 极化性: 32.54796 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3