5-acetyl-2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 773773
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N(Cc1ccccn1)CC1CCCO1)C)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-13-18(14(2)22-19(13)15(3)24)20(25)23(12-17-8-6-10-26-17)11-16-7-4-5-9-21-16/h4-5,7,9,17,22H,6,8,10-12H2,1-3H3
• InChIKey: DIIREJUEWNYSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.454077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5309433
• LogD (pH = 7.4): 1.5483845
• Log P: 1.5486153
• 摩尔折射率: 100.348 cm^3
• 极化性: 37.857914 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.95
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6