benzyl(methyl){[3-(4-propyl-1,4-diazepane-1-carbonyl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 585735
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N1CCN(CCC1)CCC
• Canonical SMILES: CCCN1CCCN(CC1)C(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-10-24-11-7-12-25(14-13-24)21(26)20-15-19(27-22-20)17-23(2)16-18-8-5-4-6-9-18/h4-6,8-9,15H,3,7,10-14,16-17H2,1-2H3
• InChIKey: ZLPUTQUPVYQUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(methyl){[3-(4-propyl-1,4-diazepane-1-carbonyl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: benzyl(methyl){[3-(4-propyl-1,4-diazepane-1-carbonyl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-phenyl-N-({3-[(4-propyl-1,4-diazepan-1-yl)carbonyl]isoxazol-5-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7089342
• LogD (pH = 7.4): 1.4507014
• Log P: 2.3939147
• 摩尔折射率: 109.2207 cm^3
• 极化性: 41.322414 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7