N,N-bis(prop-2-en-1-yl)-2-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]acetamide

• ChemBase编号: 371345
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C(=O)(CN1CCN(c2ccncc2)CCC1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CN1CCCN(CC1)c1ccncc1)CC=C
• InChI: InChI=1S/C18H26N4O/c1-3-10-22(11-4-2)18(23)16-20-12-5-13-21(15-14-20)17-6-8-19-9-7-17/h3-4,6-9H,1-2,5,10-16H2
• InChIKey: FSUJHHYPHLDLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(prop-2-en-1-yl)-2-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]acetamide
• IUPAC传统名: N,N-bis(prop-2-en-1-yl)-2-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]acetamide
• 别名: N,N-diallyl-2-(4-pyridin-4-yl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6276227
• LogD (pH = 7.4): 0.15569413
• Log P: 1.3515891
• 摩尔折射率: 95.2708 cm^3
• 极化性: 36.033424 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.53
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7