N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 564446
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)12-17-13-18(27-23-17)20(26)22-14-16-6-4-7-21-19(16)25-9-5-8-24(3)10-11-25/h4,6-7,13,15H,5,8-12,14H2,1-3H3,(H,22,26)
• InChIKey: OGZSPOILDIHLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.405078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9058298
• LogD (pH = 7.4): 0.9463066
• Log P: 2.0119839
• 摩尔折射率: 107.8339 cm^3
• 极化性: 39.96938 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 1.46
• LOG S: -3.15
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6