2-[2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamido]-N,N-dimethylpropanamide

• ChemBase编号: 366207
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(=N)n(c2c(n1CC)cccc2)CC(=O)NC(C(=O)N(C)C)C
• Canonical SMILES: CCn1c(=N)n(c2c1cccc2)CC(=O)NC(C(=O)N(C)C)C
• InChI: InChI=1S/C16H23N5O2/c1-5-20-12-8-6-7-9-13(12)21(16(20)17)10-14(22)18-11(2)15(23)19(3)4/h6-9,11,17H,5,10H2,1-4H3,(H,18,22)
• InChIKey: RHGKCFFSSQWWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamido]-N,N-dimethylpropanamide
• IUPAC传统名: 2-[2-(3-ethyl-2-imino-1,3-benzodiazol-1-yl)acetamido]-N,N-dimethylpropanamide
• 别名: 2-{[(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetyl]amino}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.696095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1800761
• LogD (pH = 7.4): -0.9927508
• Log P: 0.13995145
• 摩尔折射率: 100.6826 cm^3
• 极化性: 33.44643 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.83
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5