N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 668474
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C(=O)(N(Cc1ccncc1)CC)CN1CCN(CCC1)C
• Canonical SMILES: CCN(C(=O)CN1CCCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C16H26N4O/c1-3-20(13-15-5-7-17-8-6-15)16(21)14-19-10-4-9-18(2)11-12-19/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: LASJTZCJOQFLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0362556
• LogD (pH = 7.4): -1.1929408
• Log P: 0.079250254
• 摩尔折射率: 85.8081 cm^3
• 极化性: 33.216885 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -1.53
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5