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

• ChemBase编号: 453494
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1c(onc1CCN(C(=O)CN1CCN(CCC1)C)C)C(C)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H29N5O2/c1-13(2)16-17-14(18-23-16)6-9-20(4)15(22)12-21-8-5-7-19(3)10-11-21/h13H,5-12H2,1-4H3
• InChIKey: YVSGLLAAQFZSRH-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-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1595762
• LogD (pH = 7.4): -0.38192633
• Log P: 0.88425267
• 摩尔折射率: 91.6847 cm^3
• 极化性: 34.689457 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: -0.09
• LOG S: -2.79
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6