4-(prop-2-en-1-yl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 468509
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: C1(=O)N(CCN(Cc2c(OCC=C)cccc2)CC1)CC=C
• Canonical SMILES: C=CCOc1ccccc1CN1CCN(C(=O)CC1)CC=C
• InChI: InChI=1S/C18H24N2O2/c1-3-10-20-13-12-19(11-9-18(20)21)15-16-7-5-6-8-17(16)22-14-4-2/h3-8H,1-2,9-15H2
• InChIKey: SUFFWOCBJVBPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(prop-2-en-1-yl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(prop-2-en-1-yl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-allyl-1-[2-(allyloxy)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.075246036
• LogD (pH = 7.4): 1.6901792
• Log P: 2.4033515
• 摩尔折射率: 89.8199 cm^3
• 极化性: 34.631245 Å^3
• 极化表面积: 32.78 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: 3.22
• LOG S: -0.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7