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

• ChemBase编号: 859057
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1noc(c1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-22-10-6-11-24(14-13-22)20(25)19-15-18(26-21-19)16-23(2)12-9-17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3
• InChIKey: IFTFXEUYAOECPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4562938
• LogD (pH = 7.4): 0.90962017
• Log P: 1.8032455
• 摩尔折射率: 104.7031 cm^3
• 极化性: 39.40685 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.18
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6