4-acetamido-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]butanamide

• ChemBase编号: 448058
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)CCCNC(=O)C)CC
• Canonical SMILES: CCN(C(=O)CCCNC(=O)C)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H26N4O2/c1-4-22(18(24)6-5-10-19-14(3)23)11-9-17-20-15-8-7-13(2)12-16(15)21-17/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: ATJFCNQJYPYUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]butanamide
• IUPAC传统名: 4-acetamido-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]butanamide
• 别名: 4-(acetylamino)-N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.075868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58858424
• LogD (pH = 7.4): 1.0184286
• Log P: 1.0285944
• 摩尔折射率: 93.8565 cm^3
• 极化性: 37.236523 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.85
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8