N,N-diethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 509019
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C)CC
• InChI: InChI=1S/C17H24N4O/c1-4-20(5-2)14-8-9-21(11-14)17(22)13-6-7-15-16(10-13)19-12(3)18-15/h6-7,10,14H,4-5,8-9,11H2,1-3H3,(H,18,19)
• InChIKey: IZQQFFFDNQDVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 12.204005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.265387
• LogD (pH = 7.4): -0.599512
• Log P: 1.3610234
• 摩尔折射率: 88.3639 cm^3
• 极化性: 34.78076 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.82
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4