4-(4-ethenylbenzoyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 313984
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C26H31N3O4/c1-2-20-5-7-23(8-6-20)26(31)29-17-24(33-19-22-4-3-11-27-14-22)16-28(25(30)18-29)15-21-9-12-32-13-10-21/h2-8,11,14,21,24H,1,9-10,12-13,15-19H2
• InChIKey: XNLOPSLRURTGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethenylbenzoyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(4-ethenylbenzoyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-4-(4-vinylbenzoyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433172
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8360397
• LogD (pH = 7.4): 1.8953619
• Log P: 1.8961873
• 摩尔折射率: 126.8102 cm^3
• 极化性: 48.603214 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.71
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7