N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 604654
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(noc1CN(C(=O)CN1CCN(CCC1)C)C)c1cc(ccc1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-15-6-4-7-16(12-15)19-20-17(26-21-19)13-23(3)18(25)14-24-9-5-8-22(2)10-11-24/h4,6-7,12H,5,8-11,13-14H2,1-3H3
• InChIKey: JBYWRZHWOBASSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1518337
• LogD (pH = 7.4): 0.6206068
• Log P: 1.8509873
• 摩尔折射率: 113.6118 cm^3
• 极化性: 39.425014 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.83
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5