1-(oxan-4-ylmethyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 793069
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)CN(Cc2c(OCC=C)cccc2)CC(C1)OCc1ncccc1)CC1CCOCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CC(OCc2ccccn2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C27H35N3O4/c1-2-13-33-26-9-4-3-7-23(26)17-29-18-25(34-21-24-8-5-6-12-28-24)19-30(27(31)20-29)16-22-10-14-32-15-11-22/h2-9,12,22,25H,1,10-11,13-21H2
• InChIKey: VSAOXNNZHIGEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[2-(allyloxy)benzyl]-6-(2-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5288488
• LogD (pH = 7.4): 2.4191196
• Log P: 2.45794
• 摩尔折射率: 131.8985 cm^3
• 极化性: 51.578377 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.02
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 10