4-cyano-1-methyl-N-(morpholin-2-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 344920
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCC1OCCNC1
• Canonical SMILES: Cn1cc(cc1C(=O)NCC1CNCCO1)C#N
• InChI: InChI=1S/C12H16N4O2/c1-16-8-9(5-13)4-11(16)12(17)15-7-10-6-14-2-3-18-10/h4,8,10,14H,2-3,6-7H2,1H3,(H,15,17)
• InChIKey: SFIJDXACKVMAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-methyl-N-(morpholin-2-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-1-methyl-N-(morpholin-2-ylmethyl)pyrrole-2-carboxamide
• 别名: 4-cyano-1-methyl-N-(morpholin-2-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.138326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0972855
• LogD (pH = 7.4): -1.3881065
• Log P: -0.39591712
• 摩尔折射率: 66.7568 cm^3
• 极化性: 25.203903 Å^3
• 极化表面积: 79.08 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: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.84
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 3