1-ethyl-N,2,5-trimethyl-N-(quinolin-5-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 735290
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C20H23N3O/c1-5-23-14(2)12-18(15(23)3)20(24)22(4)13-16-8-6-10-19-17(16)9-7-11-21-19/h6-12H,5,13H2,1-4H3
• InChIKey: RWZXVROFXPSNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,2,5-trimethyl-N-(quinolin-5-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-ethyl-N,2,5-trimethyl-N-(quinolin-5-ylmethyl)pyrrole-3-carboxamide
• 别名: 1-ethyl-N,2,5-trimethyl-N-(5-quinolinylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1947732
• LogD (pH = 7.4): 3.2126238
• Log P: 3.2128568
• 摩尔折射率: 98.1672 cm^3
• 极化性: 37.92442 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.7
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4