1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 578256
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(Cc2cc(c(cc2)OCC)CC=C)CCC(=O)NCC1C
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C18H26N2O2/c1-4-6-16-11-15(7-8-17(16)22-5-2)13-20-10-9-18(21)19-12-14(20)3/h4,7-8,11,14H,1,5-6,9-10,12-13H2,2-3H3,(H,19,21)
• InChIKey: AZZSPTMMEMZYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-(3-allyl-4-ethoxybenzyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.317361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07892032
• LogD (pH = 7.4): 1.6948742
• Log P: 2.5891297
• 摩尔折射率: 90.0525 cm^3
• 极化性: 34.866528 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6